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_7224920
_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            'C46 H69 Li4 N6 O2 Si2'
_chemical_formula_weight         822.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
;
2015-12-25 deposited with the CCDC.
2016-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                84.4800(10)
_cell_angle_beta                 72.5300(10)
_cell_angle_gamma                83.8350(10)
_cell_formula_units_Z            33
_cell_length_a                   12.2130(5)
_cell_length_b                   13.3811(5)
_cell_length_c                   16.3014(7)
_cell_measurement_temperature    200(2)
_cell_volume                     2520.70(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25182
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    1.812
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    17.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14619
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         12118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      4.002
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                8776
_reflns_number_total             12118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra01365a2.cif
_cod_data_source_block           150709b-2_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7224920