Synthesis and Characterization of (Tris(3,5-dimethylpyrazolyl)borato)rhodium Alkyl and Vinyl Chloride Complexes
Douglas D. Wick; William D. Jones; Inorganic Chemistry 36 (1997) 2723–2729; doi:10.1021/ic961337y

data_4323471
_publ_contact_author
;
William D. Jones
Department of Chemistry
University of Rochester
Rochester, NY  14627
;
_publ_contact_author_email       ' jones@chem.rochester.edu '
_publ_contact_author_fax         ' 716-473-6889 '
_publ_contact_author_phone       ' 716-275-5493'
_publ_section_title
;
 Synthesis and Characterization of
 (Tris(3,5-dimethylpyrazolyl)borato)rhodium Alkyl and Vinyl Chloride
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2723
_journal_page_last               2729
_journal_paper_doi               10.1021/ic961337y
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C28 H46 B Cl N7 O Rh'
_chemical_formula_weight         645.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Wed Aug 28 16:55:33 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 103.70(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.573(2)
_cell_length_b                   18.933(3)
_cell_length_c                   17.87(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    233.2
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      4.0
_cell_volume                     3147(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      233.2
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.07696
_diffrn_orient_matrix_UB_12      -0.03655
_diffrn_orient_matrix_UB_13      0.01500
_diffrn_orient_matrix_UB_21      -0.07408
_diffrn_orient_matrix_UB_22      -0.03578
_diffrn_orient_matrix_UB_23      0.00491
_diffrn_orient_matrix_UB_31      -0.01220
_diffrn_orient_matrix_UB_32      -0.01317
_diffrn_orient_matrix_UB_33      -0.05538
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  4.09
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6094
_diffrn_reflns_theta_max         24.97
_diffrn_standards_decay_%        -2.67
_diffrn_standards_interval_count 3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.271
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2362
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0520
_refine_ls_shift/esd_max         0.0080
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0441
_reflns_number_observed          2362
_reflns_number_total             5969
_reflns_observed_criterion       3.00
_cod_data_source_file            ic961337y_2.cif
_cod_data_source_block           RhTp'(Cl)(c-Pr)(CNneo)*THF
_cod_original_cell_volume        3147(3)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C28 H46 B Cl N7 O Rh '
_cod_database_code               4323471