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_7011158
_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            'C47.5 H45 F6 Mo O0.5 P3 Rh S2'
_chemical_formula_weight         1093.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Mon Feb 21 18:12:06 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.136(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.334(2)
_cell_length_b                   12.920(3)
_cell_length_c                   28.980(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      12.3
_cell_volume                     4618.1(13)
_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
_diffrn_orient_matrix_UB_11      0.01540
_diffrn_orient_matrix_UB_12      0.00026
_diffrn_orient_matrix_UB_13      -0.03386
_diffrn_orient_matrix_UB_21      -0.07858
_diffrn_orient_matrix_UB_22      0.01243
_diffrn_orient_matrix_UB_23      -0.00653
_diffrn_orient_matrix_UB_31      0.01274
_diffrn_orient_matrix_UB_32      0.07639
_diffrn_orient_matrix_UB_33      0.00118
_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  0.069
_diffrn_reflns_av_sigmaI/netI    0.218
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11064
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        -10.59
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     609
_refine_ls_number_reflns         3523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.8310
_refine_ls_shift/su_mean         0.0440
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00029|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                3523
_reflns_number_total             10577
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            b108227m.txt
_cod_data_source_block           '[Cp2Mo(mu-SH)2Rh(PPh3)2][PF6]_(7)'
_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        4618(1)
_cod_original_sg_symbol_H-M      'P 21/c       '
_cod_original_formula_sum        'C47.50 H45 F6 Mo O0.50 P3 S2 Rh '
_cod_database_code               7011158