Facile C(sp2)/OR Bond Cleavage by Ru or Os
German Ferrando; Hélène Gérard; Gregory J. Spivak; Joseph N. Coalter; John C. Huffman; Odile Eisenstein; Kenneth G. Caulton; Inorganic Chemistry 40 (2001) 6610–6621; doi:10.1021/ic010729o

data_4320736
_publ_section_title
;
 Facile C(sp2)/OR Bond Cleavage by Ru or Os
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6610
_journal_page_last               6621
_journal_paper_doi               10.1021/ic010729o
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C20 H46 Cl2 Os P2'
_chemical_formula_weight         609.668
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 106.9801
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5060(3)
_cell_length_b                   15.6613(4)
_cell_length_c                   14.8756(3)
_cell_measurement_reflns_used    7840
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      32.35
_cell_measurement_theta_min      2.26
_cell_volume                     2563.71(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      116(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
'   0.30 degree frames measured for  15.15 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69505
_diffrn_reflns_theta_full        32.5093
_diffrn_reflns_theta_max         32.5093
_diffrn_reflns_theta_min         1.93386
_diffrn_standards_decay_%        -0.01
_diffrn_standards_interval_time  763
_diffrn_standards_number         7841
_exptl_absorpt_coefficient_mu    6.6336
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.828805
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          .08
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .2
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.000000004(4)
_refine_ls_extinction_expression
;                                                                               
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)                         
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   0.3683
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5928
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.0053
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0161
_reflns_number_gt                5928
_reflns_number_total             9295
_reflns_threshold_expression     'Fo^2^> 2.33\s(Fo^2^)'
_cod_data_source_file            ic010729o.cif
_cod_data_source_block           MSC00004
_cod_depositor_comments
;

2020-09-22
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H46 Cl2 Os1 P2'
_cod_database_code               4320736