Two Anionic Indium(III)‒Thiocyanate Complexes with Potassium-Centred Complex Cations
Carmalt, C. J.; Clegg, W.; Elsegood, M. R. J.; Kneisel, B. O.; Norman, N. C.; Acta Crystallographica Section C 51 (1995) 1254–1258; doi:10.1107/S0108270195000527

data_2003702
_publ_section_title
;
 Two Anionic Indium(III)--Thiocyanate Complexes with Potassium-Centred
 Complex Cations
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1254
_journal_page_last               1258
_journal_paper_doi               10.1107/S0108270195000527
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C34 H48 In K N6 O5 S4'
_chemical_formula_weight         902.94
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.23(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.985(6)
_cell_length_b                   17.375(6)
_cell_length_c                   16.437(6)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      12.37
_cell_measurement_theta_min      11.12
_cell_volume                     4276(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL93 and local programs'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       'Stoe-Siemens diffractometer'
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg)'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6628
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.16
_refine_diff_density_max         .572
_refine_diff_density_min         -.542
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         5573
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_obs          0.0472
_refine_ls_shift/esd_max         -0.018
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0054P)^2^ + 25.0832P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1313
_refine_ls_wR_factor_obs         0.1089
_reflns_number_observed          4328
_reflns_number_total             5582
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1159.cif
_cod_data_source_block           6
_cod_original_cell_volume        4276.(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003702