Polymerization of phenylacetylene catalyzed by rhodium(i) complexes with N-functionalized N-heterocyclic carbene ligands
Angoy, Marta; Jiménez, M. Victoria; Lahoz, Fernando J.; Vispe, Eugenio; Pérez-Torrente, Jesús J.; Polymer Chemistry 13 (2022) 1411–1421; doi:10.1039/D1PY01650D

data_1566341
_publ_section_title
;
 Polymerization of phenylacetylene catalyzed by rhodium(i) complexes with
 N-functionalized N-heterocyclic carbene ligands
;
_journal_issue                   10
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1411
_journal_page_last               1421
_journal_paper_doi               10.1039/D1PY01650D
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C21 H21 N3 Rh, F6 P, C H2 Cl2'
_chemical_formula_sum            'C22 H23 Cl2 F6 N3 P Rh'
_chemical_formula_weight         648.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-24 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.465(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.804(7)
_cell_length_b                   13.813(8)
_cell_length_c                   13.807(8)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.40
_cell_measurement_theta_min      2.544
_cell_volume                     2431(2)
_computing_cell_refinement       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_molecular_graphics    'MERCURY, CCDC'
_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 0.998
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker APEX 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  0.0268
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26422
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         29.653
_diffrn_reflns_theta_min         1.598
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.8410
_exptl_absorpt_correction_T_min  0.7257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.165
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6344
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+2.0695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5570
_reflns_number_total             6344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1py01650d2.cif
_cod_data_source_block           8_FJL209
_cod_depositor_comments          'Adding full bibliography for 1566341.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566341
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              10323