Zirconium complexes based on an ethylene linked amidinate‒amido ligand: synthesis, characterization and ethylene polymerization
Li, Wei; Bai, Sheng-Di; Su, Feng; Yuan, Shi-Fang; Duan, Xin-E; Liu, Dian-Sheng; New J. Chem. 41 (2017) 661–; doi:10.1039/C6NJ02537D

data_7055874
_publ_section_title
;
 Zirconium complexes based on an ethylene linked amidinate--amido ligand:
 synthesis, characterization and ethylene polymerization
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              661
_journal_paper_doi               10.1039/C6NJ02537D
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C26 H44 Cl4 Li N3 O2 Si Zr'
_chemical_formula_weight         698.69
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-17 deposited with the CCDC.
2016-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.664(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.584(3)
_cell_length_b                   35.281(8)
_cell_length_c                   9.826(2)
_cell_measurement_reflns_used    4580
_cell_measurement_temperature    194(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.28
_cell_volume                     3593.4(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      194(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25190
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_min         1.965
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         8833
_refine_ls_number_restraints     191
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+5.5662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5607
_reflns_number_total             8833
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj02537d2.cif
_cod_data_source_block           s1164b
_cod_depositor_comments
'Adding full bibliography for 7055872--7055876.cif.'
_cod_original_cell_volume        3593.2(15)
_cod_database_code               7055874
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.801
_shelx_res_checksum              9061