1,2-Addition of Dihydrogen across Rhodium(III)-OMe Bonds.
Burgess, Samantha A.; Devarajan, Deepa; Bolaño, Tamara; Ess, Daniel H.; Gunnoe, T. Brent; Sabat, Michal; Myers, William H.; Inorganic chemistry 53 (2014) 5328–5340; doi:10.1021/ic500636m

data_4338348
_publ_section_title
;
 1,2-Addition of Dihydrogen across Rhodium(III)-OMe Bonds.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5328
_journal_page_last               5340
_journal_paper_doi               10.1021/ic500636m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C73 H73 B F24 N4 O2 Rh'
_chemical_formula_weight         1608.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.5400(10)
_cell_angle_beta                 91.2830(10)
_cell_angle_gamma                107.7210(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0942(4)
_cell_length_b                   19.0640(6)
_cell_length_c                   19.0652(6)
_cell_measurement_reflns_used    9171
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      36.40
_cell_measurement_theta_min      3.26
_cell_volume                     3786.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53449
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.9490
_exptl_absorpt_correction_T_min  0.8818
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1642
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.208
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         15417
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+8.5548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                14634
_reflns_number_total             15417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500636m_si_001.cif
_cod_data_source_block           C73H73BF24N4O2Rh
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338347--4338348.cif.

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338348