Mono{hydrotris(mercaptoimidazolyl)borato} complexes of manganese(II), iron(II), cobalt(II), and nickel(II) halides.
Senda, Shunsuke; Ohki, Yasuhiro; Hirayama, Tomoko; Toda, Daisuke; Chen, Jing-Lin; Matsumoto, Tsuyoshi; Kawaguchi, Hiroyuki; Tatsumi, Kazuyuki; Inorganic chemistry 45 (2006) 9914–9925; doi:10.1021/ic0610132

data_4350506
_publ_section_title
;
 Mono{hydrotris(mercaptoimidazolyl)borato} complexes of manganese(II),
 iron(II), cobalt(II), and nickel(II) halides.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9914
_journal_page_last               9925
_journal_paper_doi               10.1021/ic0610132
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C47 H62 B Fe I N6 O0.5 S3'
_chemical_formula_weight         1008.79
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.510(10)
_cell_angle_beta                 95.393(8)
_cell_angle_gamma                97.788(8)
_cell_formula_units_Z            2
_cell_length_a                   10.167(5)
_cell_length_b                   13.547(7)
_cell_length_c                   18.242(9)
_cell_measurement_reflns_used    7336
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2468(2)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9538
_diffrn_measured_fraction_theta_max 0.9538
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19790
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.77
_refine_diff_density_min         -1.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.500
_refine_ls_number_parameters     521
_refine_ls_number_reflns         10679
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00076|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                8095
_reflns_number_total             10787
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0610132si20060906_094900.cif
_cod_data_source_block           ArFeI
_cod_original_cell_volume        2467(2)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C47 H62 B Fe I N6 O0.50 S3 '
_cod_database_code               4350506