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_1516449
_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         'C25 H34 N P Rh,B F4,0.5(C4 H8 O)'
_chemical_formula_sum            'C27 H38 B F4 N O0.5 P Rh'
_chemical_formula_weight         605.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   calculated
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.365(1)
_cell_angle_beta                 107.922(1)
_cell_angle_gamma                95.181(1)
_cell_formula_units_Z            2
_cell_length_a                   9.4341(6)
_cell_length_b                   9.8954(6)
_cell_length_c                   14.835(1)
_cell_measurement_reflns_used    5667
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.28
_cell_volume                     1308.84(15)
_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_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15771
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.9086
_exptl_absorpt_correction_T_min  0.8757
_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    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.129
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+2.3598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                5631
_reflns_number_total             6202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma901549g_si_002.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1308.84(14)
_cod_database_code               1516449