Ligand Effects on the Oxidative Addition of Halogens to (dpp-nacnacR)Rh(phdi)
David W. Shaffer; Scott A. Ryken; Ryan A. Zarkesh; Alan F. Heyduk; Inorganic Chemistry 51 (2012) 12122–12131; doi:10.1021/ic300733j

data_4330994
_publ_section_title
;
 Ligand Effects on the Oxidative Addition of Halogens to
 (dpp-nacnacR)Rh(phdi)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12122
_journal_page_last               12131
_journal_paper_doi               10.1021/ic300733j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C45 H55 Cl4 I2 N4 Rh'
_chemical_formula_weight         1150.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_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                 100.673(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7200(14)
_cell_length_b                   20.000(2)
_cell_length_c                   20.356(2)
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.28
_cell_volume                     4688.9(9)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53029
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_type   'Semi-empirical from equivalents'
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         11275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+8.8349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                9621
_reflns_number_total             11275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300733j_si_002_5.cif
_cod_data_source_block           (dpp-nacnacCH3)Rh(I2)(phdi)(4a)
_cod_original_cell_volume        4688.9(10)
_cod_database_code               4330994