Cooperative Catalysis: Large Rate Enhancements with Bimetallic Rhodium Complexes
Choy, Sandra W. S.; Page, Michael J.; Bhadbhade, Mohan; Messerle, Barbara A.; Organometallics 32 (2013) 4726–; doi:10.1021/om400613b

data_4089591
_publ_section_title
;
 Cooperative Catalysis: Large Rate Enhancements with Bimetallic Rhodium
 Complexes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4726
_journal_paper_doi               10.1021/om400613b
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C32 H12 B F24, C19 H23 N3 Rh, 2(C4 H8 O2)'
_chemical_formula_sum            'C59 H51 B F24 N3 O4 Rh'
_chemical_formula_weight         1435.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.615(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2065(8)
_cell_length_b                   17.6408(10)
_cell_length_c                   19.9732(10)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.309
_cell_volume                     6009.1(5)
_computing_cell_refinement       '<i>APEX2 </i>(Bruker, 2007)'
_computing_data_collection       '<i>APEX2 </i>(Bruker, 2007)'
_computing_data_reduction        '<i>APEX2 </i>(Bruker, 2007)'
_computing_molecular_graphics    '<i>SHELXTL-Plus</i> (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67891
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.868
_diffrn_source                   'Incoatec I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            'Red orange'
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       Plates
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.044
_refine_diff_density_max         3.078
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10566
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+20.0103P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8248
_reflns_number_total             10566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om400613b_si_002.cif
_cod_data_source_block           Sandra5_P21byn
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4089591
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2013-2
_shelx_res_checksum              25024
_shelx_hkl_checksum              84227