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_7113355
_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         'C84 H112 Cl12 Ir4 O2 S6 '
_chemical_formula_sum            'C84 H112 Cl12 Ir4 O2 S6'
_chemical_formula_weight         2540.48
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2005-04-11
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                90
_cell_angle_beta                 110.396(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.408(5)
_cell_length_b                   12.624(2)
_cell_length_c                   25.155(4)
_cell_measurement_reflns_used    10829
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     10241(3)
_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 0.9841
_diffrn_measured_fraction_theta_max 0.9884
_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  0.076
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            91348
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    5.671
_exptl_absorpt_correction_T_max  0.182
_exptl_absorpt_correction_T_min  0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4960.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.66
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     487
_refine_ls_number_reflns         4664
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+667.7505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                0
_reflns_number_total             12153
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b502999f.txt
_cod_data_source_block           trial01-2
_cod_original_cell_volume        10241.1(26)
_cod_original_formula_sum        'C84 H112 Cl12 Ir4 O2 S6 '
_cod_database_code               7113355