Syntheses and reactivities of hydrosulfido- or sulfido-bridged heterobimetallic complexes containing Group 6 and Group 9 metals
Hiroko Kato; Hidetake Seino; Yasushi Mizobe; Masanobu Hidai; J. Chem. Soc., Dalton Trans.  (2002) 1494–1499; doi:10.1039/b108227m

data_7011157
_publ_section_title
;
 Syntheses and reactivities of hydrosulfido- or sulfido-bridged
 heterobimetallic complexes containing Group 6 and Group 9 metals
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1494
_journal_page_last               1499
_journal_paper_doi               10.1039/b108227m
_journal_year                    2002
_chemical_formula_sum            'C73 H70 B Ir Mo O P2 S2'
_chemical_formula_weight         1388.39
_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'
_audit_creation_date             'Fri Apr 27 19:08:01 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                92.13(2)
_cell_angle_beta                 101.12(1)
_cell_angle_gamma                112.40(2)
_cell_formula_units_Z            2
_cell_length_a                   12.467(3)
_cell_length_b                   13.079(5)
_cell_length_c                   21.467(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      17.4
_cell_volume                     3151.7(15)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.01184
_diffrn_orient_matrix_UB_12      -0.00933
_diffrn_orient_matrix_UB_13      -0.04761
_diffrn_orient_matrix_UB_21      0.08700
_diffrn_orient_matrix_UB_22      0.04431
_diffrn_orient_matrix_UB_23      0.00415
_diffrn_orient_matrix_UB_31      0.01470
_diffrn_orient_matrix_UB_32      -0.06994
_diffrn_orient_matrix_UB_33      0.00203
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.068
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11702
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        -1.47
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.475
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            palegrn
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1404.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.87
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.881
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     906
_refine_ls_number_reflns         7887
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          1.7240
_refine_ls_shift/su_mean         0.0410
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00017|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                7887
_reflns_number_total             11166
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            b108227m.txt
_cod_data_source_block           '[Cp2Mo(mu-SH)IrH2(PPh3)2][BPh4]_(4')'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        3151(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C73 H70 B Ir Mo O P2 S2 '
_cod_database_code               7011157