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_4507526
_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         '(C26 H23 In N4 O1 S2),1.5(CH4O),0.5(H2O)'
_chemical_formula_sum            'C27.5 H30 In N4 O3 S2'
_chemical_formula_weight         643.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 119.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.922(2)
_cell_length_b                   13.515(3)
_cell_length_c                   22.180(3)
_cell_measurement_reflns_used    41301
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      1.50
_cell_volume                     2858.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39743
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.0000
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.83
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6031
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                5180
_reflns_number_total             6031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301724v_si_005.cif
_cod_data_source_block           3
_cod_original_cell_volume        2858.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C27.50 H30 In N4 O3 S2'
_cod_database_code               4507526
_exptl_absorpt_correction_t_ave  0.881