Octahedral Group 4 Metal Complexes That Contain Amine, Amido, and Aminopyridinato Ligands: Synthesis, Structure, and Application in α-Olefin Oligo- and Polymerization
Hans Fuhrmann; Simon Brenner; Perdita Arndt; Rhett Kempe; Inorganic Chemistry 35 (1996) 6742–6745; doi:10.1021/ic960182r

data_4323965
_publ_contact_author
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        Rhett Kempe
        MPG AG Komplexkatalyse
        an der Universit\"at Rostock
        Buchbinderstr. 5-6
        18055 Rostock
        Bundesrepublik Deutschland
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_publ_contact_author_email       RKempe@Chemie1.Uni-Rostock.De
_publ_section_title
;
 Octahedral Group 4 Metal Complexes That Contain Amine, Amido, and
 Aminopyridinato Ligands: Synthesis, Structure, and Application in
 \a-Olefin Oligo- and Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6742
_journal_page_last               6745
_journal_paper_doi               10.1021/ic960182r
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C13 H28 Cl2 N4 Si Ti'
_chemical_formula_weight         387.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.38(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.754(2)
_cell_length_b                   14.395(2)
_cell_length_c                   17.890(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      4
_cell_volume                     4044.5(10)
_computing_cell_refinement       STOE-CELL
_computing_data_collection       STOE-EXPOSE
_computing_data_reduction        STOE-INTEGRATE
_computing_molecular_graphics    XP-SIEMENS
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       STOE-IPDS
_diffrn_measurement_method       'laser scanned imaging plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
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_diffrn_reflns_theta_max         24.33
_diffrn_reflns_theta_min         1.86
_diffrn_standards_interval_time  360
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    0.746
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_goodness_of_fit_obs   1.022
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_restrained_S_obs      1.022
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_obs          0.0414
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1131
_refine_ls_wR_factor_obs         0.0991
_reflns_number_observed          3876
_reflns_number_total             6501
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960182r_1.cif
_cod_data_source_block           520
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4044.5(9)
_cod_database_code               4323965