Synthesis, Structures, and Properties of Group 9- and Group 10-Group 6 Heterodinuclear Nitrosyl Complexes
Kazuya Arashiba; Hidetaka Iizuka; Shoji Matsukawa; Shigeki Kuwata; Yoshiaki Tanabe; Masakazu Iwasaki; Youichi Ishii; Inorganic Chemistry 47 (2008) 4264–4274; doi:10.1021/ic702309h

data_4304740
_publ_contact_author_email       ishii@chem.chuo-u.ac.jp
_publ_contact_author_fax         +81-3-3817-1895
_publ_contact_author_name        'Prof. Youichi Ishii'
_publ_contact_author_phone       +81-3-3817-1901
_publ_section_title
;
Synthesis, Structures, and Properties of Group 9- and Group 10-Group 6
Heterodinuclear Nitrosyl Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4264
_journal_page_last               4274
_journal_paper_doi               10.1021/ic702309h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C48 H62 B N Mo O P S2 Rh '
_chemical_formula_sum            'C48 H62 B Mo N O P Rh S2'
_chemical_formula_weight         973.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.05(1)
_cell_angle_beta                 88.46(1)
_cell_angle_gamma                82.92(1)
_cell_formula_units_Z            4
_cell_length_a                   10.204(1)
_cell_length_b                   18.072(3)
_cell_length_c                   27.000(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      10.5
_cell_volume                     4773.7(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            22495
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2016.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         8584
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.1000\s(Fo^2^) + 0.1000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                8584
_reflns_number_total             21897
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic702309h-file002_8.cif
_cod_data_source_block           '_[Cp*Rh(PMe3)(mu-S)(mu-SMe)Mo(NO)Cp*][BPh4]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4773(1)
_cod_original_formula_sum        'C48 H62 B N Mo O P S2 Rh '
_cod_database_code               4304740