Polymerization of phenylacetylenes by binuclear rhodium catalysts with different para-binucleating phenoxyiminato linkages
Wu, Xiaolu; Zhang, Pengfei; Yang, Zhi; Zhang, Shaowen; Liu, Hao; Chi, Weijie; Li, Xiaofang; Dong, Yuping; Qiu, Nannan; Yan, Li; Polymer Chemistry 10 (2019) 4163–; doi:10.1039/C9PY00594C

data_1551937
_publ_section_title
;
 Polymerization of phenylacetylenes by binuclear rhodium catalysts with
 different para-binucleating phenoxyiminato linkages
;
_journal_issue                   30
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4163
_journal_paper_doi               10.1039/C9PY00594C
_journal_volume                  10
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C38 H38 N2 O2 Rh2'
_chemical_formula_sum            'C38 H38 N2 O2 Rh2'
_chemical_formula_weight         760.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-11-03
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-01-17 deposited with the CCDC.    2019-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.960(3)
_cell_length_b                   9.900(2)
_cell_length_c                   13.100(3)
_cell_measurement_reflns_used    6658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.5074
_cell_measurement_theta_min      2.6366
_cell_volume                     1584.1(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17815
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.500
_diffrn_reflns_theta_min         2.710
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.42
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 3518 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.028(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         9748
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0377P)^2^+0.2284P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.846
_reflns_number_gt                9218
_reflns_number_total             9748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9py00594c2.cif
_cod_data_source_block           n-2
_cod_depositor_comments
;
Adding full bibliography for 1551934--1551938.cif.

2025-06-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1584.1(6)
_cod_original_formula_moiety     '0.5(C38 H38 N2 O2 Rh2)'
_cod_original_formula_sum        'C19 H19 N O Rh'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     380.26
_cod_database_code               1551937
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.660
_shelx_estimated_absorpt_t_min   0.642
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C8(H8), C19(H19), C5(H5), C20(H20), C17(H17), C18(H18), C2(H2),
 C21(H21), C4(H4), C22(H22), C1(H1), C3(H3), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C38(H38), C35(H35), C16(H16), C15(H15), C13(H13), C14(H14),
 C12(H12), C11(H11), C27(H27), C31(H31), C28(H28), C30(H30), C29(H29)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              14183
_olex2_submission_special_instructions 'No special instructions were received'