Bis(μ-cystamine-κ^4^<i>N</i>,<i>S</i>:<i>S</i>',<i>N</i>')bis[(2-aminoethanethiolato-κ^2^<i>N</i>,<i>S</i>)iridium(III)] tetrabromide dihydrate
Mitsuharu Fujita; Yoshitaro Miyashita; Nagina Amir; Yasunori Yamada; Kiyoshi Fujisawa; Ken-ichi Okamoto; Acta Crystallographica Section C 60 (2004) m435–m436; doi:10.1107/S0108270104016816

data_2014217
_publ_section_title
;Bis(\m-cystamine-\k^4^<i>N</i>,<i>S</i>:<i>S</i>',<i>N</i>')bis[(2-aminoethanethiolato-\k^2^<i>N</i>,<i>S</i>)iridium(III)]
 tetrabromide dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m435
_journal_page_last               m436
_journal_paper_doi               10.1107/S0108270104016816
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Ir2 (C2 H6 N S)2 (C4 H12 N2 S2)2] Br4, 2H2 O'
_chemical_formula_moiety         'C12 H36 Ir2 N6 S6 4+, 4Br -, 2H2 O'
_chemical_formula_sum            'C12 H40 Br4 Ir2 N6 O2 S6'
_chemical_formula_weight         1196.90
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.392(3)
_cell_length_b                   16.392(3)
_cell_length_c                   22.784(6)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.8
_cell_measurement_theta_min      10.0
_cell_volume                     6122(2)
_computing_cell_refinement       WinAFC
_computing_data_collection       'WinAFC (Rigaku, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    reference?
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_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       21
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4032
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        9.13
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.380
_exptl_absorpt_correction_T_max  0.116
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.72
_refine_diff_density_min         -1.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3512
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/{\s^2^(Fo^2^) + [0.03(Max(Fo^2^,0) + 2Fc^2^]/3)^2^}'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                2082
_reflns_number_total             3512
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob1185.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-09
;
_cod_original_cell_volume        6121(2)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C12 H40 Br4 Ir2 N6 O2 S6 '
_cod_database_code               2014217
_cod_database_fobs_code          2014217