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#------------------------------------------------------------------------------
#$Date: 2011-01-03 14:48:23 +0200 (Mon, 03 Jan 2011) $
#$Revision: 5312 $
#$URL: svn://www.crystallography.net/cod/cif/1/1000000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1000000
loop_
_publ_author_name
'Phan Thanh, S.'
'Marrot, J.'
'Renaudin, J.'
'Maisonneuve, V.'
_publ_section_title
;
[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H, a one-dimensional aluminophosphate
;
_journal_issue 9
_journal_name_full 'Acta Crystallographica, Section C'
_journal_page_first 1073
_journal_page_last 1074
_journal_volume 56
_journal_year 2000
_chemical_formula_moiety '(C5 H16 N2 )[AlHP2 O8 ]'
_chemical_formula_sum 'C5 H17 Al N2 O8 P2'
_chemical_formula_weight 322.13
_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'
_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
_chemical_temperature_decomposition 'dec. 260.1(5)\%C'
_cell_measurement_theta_max 29.83
_cell_measurement_theta_min 2.32
_cell_volume 1319.90(5)
_computing_cell_refinement SMART
_computing_data_collection 'SMART (Siemens, 1996a)'
_computing_data_reduction 'SHELXTL96 (Siemens, 1996b)'
_computing_molecular_graphics 'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material SHELXTL
_computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 'decomposes at 260(5) C'
_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 .71073
_diffrn_reflns_av_R_equivalents .0383
_diffrn_reflns_av_sigmaI/netI .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
_exptl_absorpt_coefficient_mu .429
_exptl_absorpt_correction_T_max .978
_exptl_absorpt_correction_T_min .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 .12
_exptl_crystal_size_mid .06
_exptl_crystal_size_min .05
_refine_diff_density_max 1.357
_refine_diff_density_min -.604
_refine_ls_extinction_coef .013(8)
_refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)'
_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 .1073
_refine_ls_R_factor_gt .0584
_refine_ls_shift/esd_mean .000
_refine_ls_shift/su_max <0.001
_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 .2069
_refine_ls_wR_factor_ref .1362
_reflns_number_gt 1901
_reflns_number_total 3421
_reflns_threshold_expression I>2\s(I)
_[local]_cod_duplicate_entry 2011331
_[local]_cod_data_source_file gs1096.cif
_[local]_cod_cif_authors_sg_H-M P2(1)/n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1000000
|
