Cationic Rhodium Complexes with Hemilabile Phosphine Ligands as Polymerization Catalyst for High Molecular Weight Stereoregular Poly(phenylacetylene)
Jiménez, M. Victoria; Pérez-Torrente, Jesús J.; Bartolomé, M. Isabel; Vispe, Eugenio; Lahoz, Fernando J.; Oro, Luis A.; Macromolecules 42 (2009) 8146–; doi:10.1021/ma901549g

data_1516450
_publ_section_title
;
 Cationic Rhodium Complexes with Hemilabile Phosphine Ligands as
 Polymerization Catalyst for High Molecular Weight Stereoregular
 Poly(phenylacetylene)
;
_journal_issue                   21
_journal_name_full               Macromolecules
_journal_page_first              8146
_journal_paper_doi               10.1021/ma901549g
_journal_volume                  42
_journal_year                    2009
_chemical_formula_moiety         'C29 H28 F4 N P Rh, C H Cl3, B F4'
_chemical_formula_sum            'C30 H29 B Cl3 F8 N P Rh'
_chemical_formula_weight         806.58
_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                 93.830(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.355(2)
_cell_length_b                   19.720(3)
_cell_length_c                   12.934(2)
_cell_measurement_reflns_used    2479
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      2.207
_cell_volume                     3144.2(9)
_computing_cell_refinement       'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker SMART APEX CCD sysyem'
_diffrn_measurement_method       '\w rotations with narrow frames'
_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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20465
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS
 within SAINT+ package, v. 6.45.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+1.2283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                4813
_reflns_number_total             7435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma901549g_si_002.cif
_cod_data_source_block           compound6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1516450