Synthesis, mechanism and ethylene polymerization catalysis of Ge(IV), Sn(II) and Zr(IV) complexes derived from substituted β-diketiminates
Xiao, Xia; Hao, Xiaomin; Bai, Jianliang; Chao, Jianbin; Cao, Wei; Chen, Xia; RSC Adv.  (2016) –; doi:10.1039/C6RA11097E

data_7225506
_publ_section_title
;
 Synthesis, mechanism and ethylene polymerization catalysis of Ge(IV),
 Sn(II) and Zr(IV) complexes derived from substituted \b-diketiminates
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA11097E
_journal_year                    2016
_chemical_formula_sum            'C17 H29 Cl4 N3 Si2 Zr'
_chemical_formula_weight         564.63
_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
;
2016-05-31 deposited with the CCDC.
2016-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                118.34(3)
_cell_angle_beta                 110.25(3)
_cell_angle_gamma                91.62(3)
_cell_formula_units_Z            2
_cell_length_a                   10.139(2)
_cell_length_b                   12.050(2)
_cell_length_c                   12.659(3)
_cell_measurement_reflns_used    0.7810
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0675
_cell_measurement_theta_min      3.3505
_cell_volume                     1241.9(7)
_computing_data_collection       APEX2
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5135
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.8671
_exptl_absorpt_correction_T_min  0.8284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                3596
_reflns_number_total             4291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra11097e1.cif
_cod_data_source_block           b
_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_original_cell_volume        1241.9(4)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7225506