Multisubstituted <i>C</i><sub>2</sub>-symmetric <i>ansa</i>-metallocenes bearing nitrogen heterocycles: influence of substituents on catalytic properties in propylene polymerization at higher temperatures.
Kulyabin, Pavel S.; Izmer, Vyatcheslav V.; Goryunov, Georgy P.; Sharikov, Mikhail I.; Kononovich, Dmitry S.; Uborsky, Dmitry V.; Canich, Jo Ann M.; Voskoboynikov, Alexander Z.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6170–6180; doi:10.1039/d1dt00645b

data_7707151
_publ_section_title
;
 Multisubstituted <i>C</i><sub>2</sub>-symmetric <i>ansa</i>-metallocenes
 bearing nitrogen heterocycles: influence of substituents on catalytic
 properties in propylene polymerization at higher temperatures.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6170
_journal_page_last               6180
_journal_paper_doi               10.1039/d1dt00645b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C52 H46 N2 Si Zr, C7 H8'
_chemical_formula_sum            'C59 H54 N2 Si Zr'
_chemical_formula_weight         910.35
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-25 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.7810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2494(5)
_cell_length_b                   20.1522(8)
_cell_length_c                   18.6075(8)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.19
_cell_volume                     4591.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_measurement_method       '\o scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            98445
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.490
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         13397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+2.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11187
_reflns_number_total             13397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00645b2.cif
_cod_data_source_block           pk2131
_cod_depositor_comments
'Adding full bibliography for 7707148--7707153.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707151
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.930
_shelx_res_checksum              48199