Suppression of Realgar Cage Degradation during Complexation: Formation of Hybrid Coordination Polymers with As4S4, PAs3S3, and Cu(I) Halide Building Blocks
Patrick Schwarz; Joachim Wachter; Manfred Zabel; Inorganic Chemistry 50 (2011) 12692–12696; doi:10.1021/ic2018049

data_4327146
_publ_section_title
;
 Suppression of Realgar Cage Degradation during Complexation: Formation of
 Hybrid Coordination Polymers with As4S4, PAs3S3, and Cu(I) Halide
 Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12692
_journal_page_last               12696
_journal_paper_doi               10.1021/ic2018049
_journal_volume                  50
_journal_year                    2011
_chemical_compound_source        'see text'
_chemical_formula_moiety         'As7 Cu3 I3 P S7'
_chemical_formula_sum            'As7 Cu3 I3 P S7'
_chemical_formula_weight         1351.25
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   ' .'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.4680(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2333(3)
_cell_length_b                   10.8726(2)
_cell_length_c                   13.3242(3)
_cell_measurement_reflns_used    17166
_cell_measurement_temperature    123
_cell_measurement_theta_max      73.5235
_cell_measurement_theta_min      3.3203
_cell_volume                     2206.10(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 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      123
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1138
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8870
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        73.76
_diffrn_reflns_theta_max         73.76
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    54.795
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 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            'orange to red'
_exptl_crystal_density_diffrn    4.068
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.1085
_exptl_crystal_size_mid          0.0466
_exptl_crystal_size_min          0.0159
_refine_diff_density_max         1.858
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    ' .'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         8870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0571P)^2^+5.0375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                7784
_reflns_number_total             8870
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic2018049_si_002_1.cif
_cod_data_source_block           psf69r
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4327146