Syntheses and structures of mono-, di- and tetranuclear rhodium or iridium complexes of thiacalix[4]arene derivatives.
Hirata, Kenji; Suzuki, Toshiaki; Noya, Ai; Takei, Izuru; Hidai, Masanobu; Chemical communications (Cambridge, England)  (2005) 3718–3720; doi:10.1039/b502999f

data_7113357
_publ_section_title
;
 Syntheses and structures of mono-, di- and tetranuclear rhodium or
 iridium complexes of thiacalix[4]arene derivatives.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3718
_journal_page_last               3720
_journal_paper_doi               10.1039/b502999f
_journal_year                    2005
_chemical_formula_moiety         'C52 H65 Cl4 Ir O4 S4 '
_chemical_formula_sum            'C52 H65 Cl4 Ir O4 S4'
_chemical_formula_weight         1216.36
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.2677(8)
_cell_length_b                   23.102(2)
_cell_length_c                   19.3996(13)
_cell_measurement_reflns_used    13188
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5498.0(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9893
_diffrn_measured_fraction_theta_max 0.9893
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            82242
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_T_max  0.569
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2472.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.72
_refine_diff_density_min         -2.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     626
_refine_ls_number_reflns         12518
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0688P)^2^+29.9907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                27767
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b502999f.txt
_cod_data_source_block           '__trial02'
_cod_depositor_comments
;

2025-03-29
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            4
_cod_original_cell_volume        5498.1(6)
_cod_original_sg_symbol_Hall     'P 21/N 21/M 21/A '
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C52 H65 Cl4 Ir O4 S4 '
_cod_database_code               7113357