Rhodium dimers with 2,2-dimethyl-1,3-diisocyano and bis(diphenylphosphino)methane bridging ligands.
Stace, Justin J.; Lambert, Kurt D.; Krause, Jeanette A.; Connick, William B.; Inorganic chemistry 45 (2006) 9123–9131; doi:10.1021/ic060923g

data_4350455
_publ_section_title
;
 Rhodium dimers with 2,2-dimethyl-1,3-diisocyano and
 bis(diphenylphosphino)methane bridging ligands.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9123
_journal_page_last               9131
_journal_paper_doi               10.1021/ic060923g
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C28 H40 N8 Rh2, 2(B C24 H20), 3/2(C2 H3 N)'
_chemical_formula_sum            'C79 H84.5 B2 N9.5 Rh2'
_chemical_formula_weight         1394.50
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.889(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   13.5778(1)
_cell_length_c                   24.9004(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.5
_cell_volume                     6986.9(2)
_computing_cell_refinement       'SAINT v5.A06 (Bruker)'
_computing_data_collection       'SMART v5.051 (Bruker)'
_computing_data_reduction        'SAINT v5.A06 (Bruker)'
_computing_molecular_graphics    'SHELXTL v5.03,6.1,6.14 (Sheldrick)'
_computing_publication_material  'SHELXTL v5.03,6.1,6.14 (Sheldrick)'
_computing_structure_refinement  'SHELXTL v5.03,6.1,6.14 (Sheldrick)'
_computing_structure_solution    'SHELXTL v5.03,6.1,6.14 (Sheldrick)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44832
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.9495
_exptl_absorpt_correction_T_min  0.9026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.20
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.546
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         17115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                10228
_reflns_number_total             17115
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic060923gsi20060526_014926.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6986.91(19)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C79 H84.50 B2 N9.50 Rh2'
_cod_database_code               4350455