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_4349157
_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         'C18 H32 B Br0.86 Cl0.14 N6 O0.86 P Rh'
_chemical_formula_sum            'C18 H32 B Br0.86 Cl0.14 N6 O0.86 P Rh'
_chemical_formula_weight         564.33
_chemical_name_common            jonyj41
_chemical_name_systematic
; 
 Tp'Rh(PMe3)(OMe)Br 
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 111.637(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9830(7)
_cell_length_b                   16.8190(10)
_cell_length_c                   13.3838(8)
_cell_measurement_reflns_used    3879
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      36.84
_cell_measurement_theta_min      2.42
_cell_volume                     2298.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75174
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        37.785
_diffrn_reflns_theta_max         37.785
_diffrn_reflns_theta_min         2.036
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       plate
_exptl_crystal_F_000             1145
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.664
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         12252
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0421P)^2^+0.9776P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8479
_reflns_number_total             12252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01992_si_002.cif
_cod_data_source_block           2bBr
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4349157
_shelx_estimated_absorpt_t_min   0.541
_shelx_estimated_absorpt_t_max   0.800
_shelxl_version_number           2012-9
_shelx_res_checksum              79992
_shelx_hkl_checksum              28439