Suppression of chain transfer via a restricted rotation effect of dibenzosuberyl substituents in polymerization catalysis
Dai, Shengyu; Li, Gen; Lu, Weiqing; Liao, Yudan; Fan, Weigang; Polymer Chemistry 12 (2021) 3240–3249; doi:10.1039/D1PY00333J

data_1562358
_publ_section_title
;
 Suppression of chain transfer via a restricted rotation effect of
 dibenzosuberyl substituents in polymerization catalysis
;
_journal_issue                   22
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3240
_journal_page_last               3249
_journal_paper_doi               10.1039/D1PY00333J
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C70 H52 Br2 N2 Ni'
_chemical_formula_weight         1139.67
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-02-09 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                66.1380(10)
_cell_angle_beta                 87.031(3)
_cell_angle_gamma                70.111(2)
_cell_formula_units_Z            4
_cell_length_a                   17.6855(16)
_cell_length_b                   19.5147(18)
_cell_length_c                   21.7741(19)
_cell_measurement_reflns_used    3261
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.754
_cell_measurement_theta_min      2.439
_cell_volume                     6430.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0997
_diffrn_reflns_av_sigmaI/netI    0.2503
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33040
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  0.9394
_exptl_absorpt_correction_T_min  0.7425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1359
_refine_ls_number_reflns         22376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.2212
_refine_ls_R_factor_gt           0.1169
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2321
_refine_ls_wR_factor_ref         0.2475
_reflns_number_gt                6676
_reflns_number_total             22376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1py00333j2.cif
_cod_data_source_block           191019a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1562355--1562358.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562358