In(SAr)3As a Building Block for 3D and Helical Coordination Polymers
Heine, Johanna; Hołyńska, Małgorzata; Reuter, Marco; Haas, Benedikt; Chatterjee, Sangam; Koch, Martin; Gries, Katharina I.; Volz, Kerstin; Dehnen, Stefanie; Crystal Growth & Design 13 (2013) 1252–; doi:10.1021/cg301724v

data_4507523
_publ_section_title
;
 In(SAr)3As a Building Block for 3D and Helical Coordination Polymers
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1252
_journal_paper_doi               10.1021/cg301724v
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         '(C18 H15 In N4 S3), 1.5(C18 H12 N6)'
_chemical_formula_sum            'C30 H23 In N4 S3'
_chemical_formula_weight         650.52
_space_group_IT_number           211
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 4 2 3'
_symmetry_space_group_name_H-M   'I 4 3 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   22.375(2)
_cell_length_b                   22.375(2)
_cell_length_c                   22.375(2)
_cell_measurement_reflns_used    15594
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.42
_cell_measurement_theta_min      2.64
_cell_volume                     11201.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       \w
_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  0.1760
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23161
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe X-area ver. 1.54'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.88
_refine_diff_density_min         -1.51
_refine_diff_density_rms         0.13
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1519P)^2^+74.3489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2173
_refine_ls_wR_factor_ref         0.2199
_reflns_number_gt                1615
_reflns_number_total             1652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301724v_si_002.cif
_cod_data_source_block           1
_cod_database_code               4507523