Group IV Compounds Bearing a Novel Tridentate N-donor Ligand: Synthesis, Structures and Ethylene Polymerization
Li, Wei; Su, Feng; Yuan, Shi-Fang; Duan, Xin-E; Bai, Shengdi; Liu, Diansheng; RSC Adv.  (2016) –; doi:10.1039/C6RA01365A

data_7224919
_publ_section_title
;
 Group IV Compounds Bearing a Novel Tridentate N-donor Ligand: Synthesis,
 Structures and Ethylene Polymerization
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA01365A
_journal_year                    2016
_chemical_formula_sum            'C38 H52 Hf N6 Si2'
_chemical_formula_weight         827.52
_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
;
2015-12-25 deposited with the CCDC.
2016-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.1510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5582(5)
_cell_length_b                   17.9443(8)
_cell_length_c                   20.4584(9)
_cell_measurement_temperature    200(2)
_cell_volume                     3860.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28442
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.888
_exptl_absorpt_coefficient_mu    2.798
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.695
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6813
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.7415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6213
_reflns_number_total             6813
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra01365a2.cif
_cod_data_source_block           151017a-14_a_a
_cod_database_code               7224919
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.366
_shelx_estimated_absorpt_t_max   0.401
_shelx_res_checksum              13676