PAs3S3 Cage as a New Building Block in Copper Halide Coordination Polymers
Patrick Schwarz; Joachim Wachter; Manfred Zabel; Inorganic Chemistry 50 (2011) 8477–8483; doi:10.1021/ic201060b

data_4326118
_publ_section_title
;
 PAs3S3 Cage as a New Building Block in Copper Halide Coordination
 Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8477
_journal_page_last               8483
_journal_paper_doi               10.1021/ic201060b
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_compound_source        'see text'
_chemical_formula_moiety         'As12 Cu P4 S12, Br'
_chemical_formula_sum            'As12 Br Cu P4 S12'
_chemical_formula_weight         1551.21
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   ' .'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Jun 25 14:06:47 2010'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   13.41427(8)
_cell_length_b                   13.41427(8)
_cell_length_c                   21.48248(12)
_cell_measurement_reflns_used    12396
_cell_measurement_temperature    295
_cell_measurement_theta_max      71.2122
_cell_measurement_theta_min      3.8018
_cell_volume                     3347.72(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16127
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        68.0
_diffrn_reflns_theta_max         71.35
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    24.364
_exptl_absorpt_correction_T_max  0.412
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.078
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'hexagonal column'
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.1100
_exptl_crystal_size_mid          0.0441
_exptl_crystal_size_min          0.0302
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H.D. (1983), 1910 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.06(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4073
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+2.6741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                4029
_reflns_number_total             4073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic201060b_si_002_3.cif
_cod_data_source_block           psf78sa
_cod_database_code               4326118