Dirhodium Complexes Bridged by Bis(diphenylphosphino)phthalazine (PNNPPh): Central Ring Size and Charge Effects As Compared with the Pyrazolate Derivative (PNNPPy)
Yamaguchi, Takafumi; Koike, Takashi; Akita, Munetaka; Organometallics 29 (2010) 6493–; doi:10.1021/om100832z

data_4067103
_publ_section_title
;
 Dirhodium Complexes Bridged by Bis(diphenylphosphino)phthalazine
 (PNNPPh): Central Ring Size and Charge Effects As Compared with the
 Pyrazolate Derivative (PNNPPy)
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6493
_journal_paper_doi               10.1021/om100832z
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C50.50 H53 B2 Cl F8 N2 P2 Rh2 '
_chemical_formula_sum            'C50.5 H53 B2 Cl F8 N2 P2 Rh2'
_chemical_formula_weight         1164.81
_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'
_cell_angle_alpha                90
_cell_angle_beta                 93.44(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.479(9)
_cell_length_b                   11.153(7)
_cell_length_c                   38.29(3)
_cell_measurement_reflns_used    33388
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4893(6)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            35496
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.18
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\1^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     628
_refine_ls_number_reflns         8528
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                8528
_reflns_number_total             10482
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            om100832z_si_001.cif
_cod_data_source_block           compound/4a/1032_
_cod_original_formula_sum        'C50.50 H53 B2 Cl F8 N2 P2 Rh2 '
_cod_database_code               4067103