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_4067109
_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         'C83 H67 B3 Cl4 F12 N4 O4 P4 Rh4 '
_chemical_formula_sum            'C83 H67 B3 Cl4 F12 N4 O4 P4 Rh4'
_chemical_formula_weight         2122.21
_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                 102.86(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.45(1)
_cell_length_b                   21.12(2)
_cell_length_c                   28.27(2)
_cell_measurement_reflns_used    38566
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     8411(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    DirectMethod
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 10.00
_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  0.179
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            61140
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.675
_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         1.76
_refine_diff_density_min         -0.88
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         7384
_refine_ls_R_factor_gt           0.0706
_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         0.1999
_reflns_number_gt                7384
_reflns_number_total             18836
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            om100832z_si_001.cif
_cod_data_source_block           compound/11/1061_
_cod_original_cell_volume        8413(11)
_cod_original_formula_sum        'C83 H67 B3 Cl4 F12 N4 O4 P4 Rh4 '
_cod_database_code               4067109