Determination of Rhodium-Alkoxide Bond Strengths in Tp'Rh(PMe3)(OR)H.
Yuwen, Jing; Jiao, Yunzhe; Brennessel, William W.; Jones, William D.; Inorganic chemistry 55 (2016) 9482–9491; doi:10.1021/acs.inorgchem.6b01992

data_4349156
_publ_section_title
;
 Determination of Rhodium-Alkoxide Bond Strengths in Tp'Rh(PMe3)(OR)H.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9482
_journal_page_last               9491
_journal_paper_doi               10.1021/acs.inorgchem.6b01992
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'0.79(C19 H34 B Br N6 O P Rh), 0.21(C18 H31 B Br2 N6 P Rh)'
_chemical_formula_sum            'C18.79 H33.37 B Br1.21 N6 O0.79 P Rh'
_chemical_formula_weight         597.38
_chemical_name_common            jonyj31
_chemical_name_systematic
; 
 Tp'Rh(PMe3)(OH)Br 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.329(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6905(12)
_cell_length_b                   18.494(2)
_cell_length_c                   13.2939(15)
_cell_measurement_reflns_used    3764
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      37.26
_cell_measurement_theta_min      2.37
_cell_volume                     2431.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            87776
_diffrn_reflns_theta_full        37.78
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_T_max  0.7316
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1207
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.772
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         13021
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+1.6817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                8766
_reflns_number_total             13021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01992_si_002.cif
_cod_data_source_block           2aBr
_cod_database_code               4349156