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#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000000
loop_
_publ_author_name
'S. PHAN THANH'
'J. MARROT'
'J. RENAUDIN'
'V. MAISONNEUVE'
_publ_section_title
;
[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H, a One-Dimensional Aluminophosphate
;
_chemical_formula_sum 'C5 H17 Al N2 O8 P2'
_chemical_formula_weight 322.13
_chemical_name_systematic
;
?
;
_space_group_IT_number 14
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 95.1470(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 7.8783(2)
_cell_length_b 10.46890(10)
_cell_length_c 16.0680(4)
_cell_measurement_reflns_used 5007
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 29.83
_cell_measurement_theta_min 2.32
_cell_volume 1319.90(5)
_computing_cell_refinement 'Siemens SMART'
_computing_data_collection 'Siemens SMART'
_computing_data_reduction 'Siemens SHELXTL'
_computing_molecular_graphics 'DIAMOND (Berger-Hoff, 1996)'
_computing_publication_material 'Siemens SHELXTL'
_computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 296(2)
_diffrn_measurement_device 'Siemens SMART diffractometer'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0383
_diffrn_reflns_av_sigmaI/netI 0.0532
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_number 8939
_diffrn_reflns_theta_max 29.83
_diffrn_reflns_theta_min 2.32
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.429
_exptl_absorpt_correction_T_max 0.978
_exptl_absorpt_correction_T_min 0.844
_exptl_absorpt_correction_type semi-empirical
_exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.621
_exptl_crystal_density_meas 'not measured'
_exptl_crystal_description parallelepiped
_exptl_crystal_F_000 672
_exptl_crystal_size_max 0.12
_exptl_crystal_size_mid 0.06
_exptl_crystal_size_min 0.05
_refine_ls_extinction_coef 0.0130(77)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_all 1.055
_refine_ls_goodness_of_fit_ref 1.080
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 167
_refine_ls_number_reflns 2521
_refine_ls_number_restraints 4
_refine_ls_restrained_S_all 1.370
_refine_ls_restrained_S_obs 1.096
_refine_ls_R_factor_all 0.1073
_refine_ls_R_factor_gt 0.0584
_refine_ls_shift/esd_mean 0.000
_refine_ls_shift/su_max 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+3.0698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all 0.2069
_refine_ls_wR_factor_ref 0.1362
_reflns_number_gt 1901
_reflns_number_total 3421
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M P2~1~/n
_cod_database_code 1000000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0276(5) 0.0230(5) 0.0341(6) 0.0016(4) 0.0063(4) 0.0016(4)
P2 0.0259(5) 0.0418(6) 0.0193(5) -0.0034(4) 0.0019(4) -0.0018(4)
Al1 0.0218(6) 0.0289(6) 0.0233(6) -0.0027(4) 0.0024(4) 0.0004(4)
O1 0.041(2) 0.048(2) 0.0262(15) -0.0020(13) 0.0096(12) 0.0047(14)
O2 0.036(2) 0.0285(15) 0.049(2) -0.0019(13) 0.0141(13) 0.0033(12)
O3 0.0279(15) 0.049(2) 0.037(2) -0.0117(13) -0.0009(12) -0.0003(13)
O4 0.042(2) 0.060(2) 0.039(2) -0.016(2) 0.0100(14) -0.019(2)
O5 0.036(2) 0.046(2) 0.047(2) -0.0090(14) -0.0034(14) 0.0153(14)
O6 0.055(2) 0.032(2) 0.056(2) 0.0116(14) 0.022(2) -0.0010(14)
O7 0.060(2) 0.073(2) 0.024(2) 0.0063(15) 0.0098(14) 0.015(2)
O8 0.045(2) 0.036(2) 0.038(2) -0.0015(13) 0.0052(13) -0.0117(14)
N1 0.067(3) 0.030(2) 0.037(2) -0.003(2) 0.016(2) -0.006(2)
C1 0.080(4) 0.070(4) 0.080(5) -0.026(3) 0.000(4) 0.012(3)
C2 0.073(4) 0.123(7) 0.067(4) -0.005(4) 0.008(3) -0.002(4)
C3 0.097(6) 0.158(10) 0.077(5) -0.002(6) 0.015(4) -0.056(6)
C4 0.169(13) 0.130(10) 0.153(12) 0.010(8) -0.024(10) -0.019(9)
C5 0.099(6) 0.134(7) 0.063(4) -0.007(4) 0.004(4) -0.075(5)
N2 0.041(2) 0.052(2) 0.039(2) 0.012(2) 0.006(2) -0.002(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
P1 P 0.55909(13) 0.78402(9) 0.02396(7) 0.0280(3) Uani 1 d . .
P2 P 0.09646(13) 1.05563(11) 0.13485(6) 0.0290(3) Uani 1 d . .
Al1 Al 0.24723(13) 0.95928(11) -0.02995(7) 0.0246(4) Uani 1 d . .
O1 O 0.1684(4) 0.9724(3) 0.0667(2) 0.0379(7) Uani 1 d . .
O2 O 0.6564(4) 0.7078(3) -0.0386(2) 0.0373(7) Uani 1 d . .
H2 H 0.7123 0.7571 -0.0649 0.056 Uiso 1 calc R .
O3 O 0.0882(4) 0.9116(3) -0.1048(2) 0.0381(7) Uani 1 d . .
O4 O 0.1982(4) 1.1793(3) 0.1459(2) 0.0467(9) Uani 1 d . .
O5 O 0.4005(4) 0.8408(3) -0.0252(2) 0.0435(8) Uani 1 d . .
O6 O 0.5116(4) 0.6993(3) 0.0927(2) 0.0466(8) Uani 1 d . .
O7 O 0.1067(5) 0.9814(4) 0.2149(2) 0.0521(9) Uani 1 d . .
O8 O 0.6701(4) 0.8956(3) 0.0585(2) 0.0398(8) Uani 1 d . .
N1 N 0.5653(6) 0.4525(4) 0.1464(2) 0.0438(10) Uani 1 d . .
H1A H 0.4934 0.4053 0.1133 0.066 Uiso 1 calc R .
H1B H 0.5704 0.5309 0.1254 0.066 Uiso 1 calc R .
H1C H 0.5288 0.4565 0.1972 0.066 Uiso 1 calc R .
C1 C 0.7372(9) 0.3936(7) 0.1518(5) 0.077(2) Uani 1 d D .
H1D H 0.7840 0.4038 0.0984 0.092 Uiso 1 calc R .
H1E H 0.7258 0.3028 0.1618 0.092 Uiso 1 calc R .
C2 C 0.8618(10) 0.4488(8) 0.2194(5) 0.088(2) Uani 1 d D .
H2A H 0.8225 0.4271 0.2732 0.105 Uiso 1 calc R .
H2B H 0.9709 0.4071 0.2162 0.105 Uiso 1 calc R .
C3 C 0.8903(13) 0.5913(9) 0.2175(5) 0.110(3) Uani 1 d D .
H3A H 0.7912 0.6290 0.2395 0.132 Uiso 1 calc R .
H3B H 0.9855 0.6077 0.2587 0.132 Uiso 1 calc R .
C4 C 0.9232(15) 0.6711(14) 0.1428(8) 0.153(5) Uani 1 d D .
H4A H 0.8502 0.6411 0.0950 0.184 Uiso 1 calc R .
H4B H 0.8917 0.7587 0.1534 0.184 Uiso 1 calc R .
C5 C 1.1025(11) 0.6688(10) 0.1213(5) 0.099(3) Uani 1 d D .
H5A H 1.1363 0.5802 0.1162 0.118 Uiso 1 calc R .
H5B H 1.1062 0.7081 0.0669 0.118 Uiso 1 calc R .
N2 N 1.2290(5) 0.7318(4) 0.1793(3) 0.0439(9) Uani 1 d . .
H2C H 1.3301 0.7296 0.1586 0.066 Uiso 1 calc R .
H2D H 1.2357 0.6916 0.2283 0.066 Uiso 1 calc R .
H2E H 1.1984 0.8127 0.1863 0.066 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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