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#------------------------------------------------------------------------------
#$Date: 2009-11-23 12:19:46 +0200 (Mon, 23 Nov 2009) $
#$Revision: 989 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/1100709-uqstring-brackets.cif $
#------------------------------------------------------------------------------
#
# 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_1100709
_chemical_name_common [Pt(bpy)~2~][Au(CN)~2~]~2~
_chemical_formula_moiety 'C20 H16 N4 Pt, 2(C2 Au N2)'
_chemical_formula_sum 'C24 H16 Au2 N8 Pt'
_chemical_formula_weight 1005.47
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'
'Pt' 'Pt' -1.7033 8.3905
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Au' 'Au' -2.0133 8.8022
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 7.0515(13)
_cell_length_b 9.2481(14)
_cell_length_c 9.2728(18)
_cell_angle_alpha 75.077(2)
_cell_angle_beta 77.247(5)
_cell_angle_gamma 79.743(6)
_cell_volume 565.16(17)
_cell_formula_units_Z 1
_cell_measurement_temperature 90(2)
_cell_measurement_reflns_used 914
_cell_measurement_theta_min 2.87
_cell_measurement_theta_max 30.5
_exptl_crystal_description plate
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.22
_exptl_crystal_size_mid 0.17
_exptl_crystal_size_min 0.02
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.954
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 452
_exptl_absorpt_coefficient_mu 19.152
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.04045
_exptl_absorpt_correction_T_max 0.72644
_exptl_absorpt_process_details 'TWINABS (Sheldrick, 2002)'
_diffrn_ambient_temperature 90(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker SMART 1000'
_diffrn_measurement_method \w
_diffrn_detector_area_resol_mean 8.3
_diffrn_standards_number 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 8943
_diffrn_reflns_av_R_equivalents 0.0373
_diffrn_reflns_av_sigmaI/netI 0.0255
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_theta_min 2.31
_diffrn_reflns_theta_max 25.33
_reflns_number_total 2401
_reflns_number_gt 2225
_reflns_threshold_expression I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 2401
_refine_ls_number_parameters 151
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0387
_refine_ls_R_factor_gt 0.0354
_refine_ls_wR_factor_ref 0.0921
_refine_ls_wR_factor_gt 0.0903
_refine_ls_goodness_of_fit_ref 1.047
_refine_ls_restrained_S_all 1.047
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.5000 0.5000 0.00839(15) Uani 1 2 d S . .
C1 C 0.7496(13) 0.2181(11) 0.4223(11) 0.014(2) Uani 1 1 d . . .
H1 H 0.7385 0.1767 0.5283 0.017 Uiso 1 1 calc R . .
C2 C 0.8418(14) 0.1273(12) 0.3226(11) 0.017(2) Uani 1 1 d . . .
H2 H 0.8949 0.0260 0.3597 0.020 Uiso 1 1 calc R . .
C3 C 0.8551(14) 0.1864(11) 0.1688(10) 0.014(2) Uani 1 1 d . . .
H3 H 0.9082 0.1245 0.0985 0.017 Uiso 1 1 calc R . .
C4 C 0.7897(14) 0.3383(12) 0.1185(11) 0.017(2) Uani 1 1 d . . .
H4 H 0.8043 0.3819 0.0126 0.021 Uiso 1 1 calc R . .
C5 C 0.7031(12) 0.4265(11) 0.2218(10) 0.0113(19) Uani 1 1 d . . .
C6 C 0.6577(14) 0.5892(11) 0.1849(11) 0.015(2) Uiso 1 1 d . . .
C7 C 0.6994(13) 0.6803(11) 0.0415(11) 0.014(2) Uani 1 1 d . . .
H7 H 0.7416 0.6366 -0.0442 0.017 Uiso 1 1 calc R . .
C8 C 0.6802(14) 0.8316(12) 0.0230(11) 0.016(2) Uani 1 1 d . . .
H8 H 0.7018 0.8946 -0.0763 0.020 Uiso 1 1 calc R . .
C9 C 0.6300(13) 0.8942(12) 0.1467(11) 0.015(2) Uani 1 1 d . . .
H9 H 0.6241 1.0000 0.1344 0.018 Uiso 1 1 calc R . .
C10 C 0.5880(13) 0.8024(11) 0.2893(11) 0.014(2) Uani 1 1 d . . .
H10 H 0.5528 0.8451 0.3759 0.017 Uiso 1 1 calc R . .
N1 N 0.6761(11) 0.3612(9) 0.3746(8) 0.0111(16) Uani 1 1 d . . .
N2 N 0.5964(10) 0.6533(9) 0.3068(8) 0.0101(16) Uiso 1 1 d . . .
Au1 Au 0.83233(5) 0.52210(4) 0.67213(4) 0.01418(15) Uani 1 1 d . . .
C11 C 0.7529(14) 0.7438(11) 0.6381(11) 0.014(2) Uani 1 1 d . . .
C12 C 0.8878(14) 0.2998(11) 0.7375(12) 0.015(2) Uani 1 1 d . . .
N3 N 0.6915(13) 0.8679(11) 0.6293(10) 0.024(2) Uani 1 1 d . . .
N4 N 0.9038(14) 0.1722(11) 0.7858(10) 0.026(2) Uani 1 1 d . . .
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
Pt1 0.0081(2) 0.0110(3) 0.0064(2) -0.0037(2) 0.00022(18) -0.0015(2)
C1 0.012(5) 0.013(5) 0.016(5) -0.002(4) 0.001(4) -0.005(4)
C2 0.016(5) 0.018(5) 0.021(5) -0.016(4) -0.005(4) 0.002(4)
C3 0.019(5) 0.012(5) 0.014(5) -0.010(4) 0.006(4) -0.008(4)
C4 0.014(5) 0.029(6) 0.014(5) -0.009(4) -0.003(4) -0.008(4)
C5 0.004(4) 0.012(5) 0.018(5) -0.002(4) -0.005(4) 0.000(4)
C7 0.010(5) 0.020(6) 0.012(5) -0.006(4) -0.001(4) 0.001(4)
C8 0.013(5) 0.016(5) 0.017(5) 0.002(4) -0.003(4) -0.001(4)
C9 0.009(5) 0.015(5) 0.020(5) -0.001(4) -0.003(4) -0.002(4)
C10 0.009(4) 0.015(5) 0.019(5) -0.005(4) 0.001(4) -0.007(4)
N1 0.008(4) 0.018(4) 0.010(4) -0.007(3) 0.003(3) -0.008(3)
Au1 0.0129(2) 0.0186(2) 0.0126(2) -0.00512(16) -0.00320(14) -0.00269(16)
C11 0.015(5) 0.014(6) 0.016(5) 0.000(4) -0.008(4) -0.006(4)
C12 0.011(5) 0.011(5) 0.028(5) -0.010(4) -0.008(4) 0.001(4)
N3 0.024(5) 0.029(6) 0.019(5) 0.001(4) -0.002(4) -0.012(4)
N4 0.027(5) 0.030(6) 0.019(5) -0.011(4) -0.002(4) 0.003(4)
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