Characterization of the Polymerization Catalyst [(2,5-norbornadiene)Rh{C(Ph)═CPh2}(PPh3)] and Identification of the End Structures of Poly(phenylacetylenes) Obtained by Polymerization Using This Catalyst
Kumazawa, Shohei; Rodriguez Castanon, Jesus; Onishi, Naoya; Kuwata, Keiko; Shiotsuki, Masashi; Sanda, Fumio; Organometallics 31 (2012) 6834–; doi:10.1021/om300642b

data_4079275
_publ_section_title
;
 Characterization of the Polymerization Catalyst
 [(2,5-norbornadiene)Rh{C(Ph)&#x2550;CPh2}(PPh3)] and Identification of
 the End Structures of Poly(phenylacetylenes) Obtained by Polymerization
 Using This Catalyst
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              6834
_journal_paper_doi               10.1021/om300642b
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C45 H38 P Rh '
_chemical_formula_sum            'C45 H38 P Rh'
_chemical_formula_weight         712.67
_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                90.0000
_cell_angle_beta                 29.008(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.996(5)
_cell_length_b                   19.838(6)
_cell_length_c                   18.726(4)
_cell_measurement_reflns_used    12893
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     3422.0(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.154
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31560
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.79
_refine_diff_density_min         -3.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     462
_refine_ls_number_reflns         13222
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    4.2952    -2.5014    3.2053
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                13222
_reflns_number_total             7784
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om300642b_si_003.cif
_cod_data_source_block           '_onishi2__________________'
_cod_original_cell_volume        3422.0(16)
_cod_original_formula_sum        'C45 H38 P Rh '
_cod_database_code               4079275