Group 13 and Lanthanide Complexes Supported by Tridentate Tripodal Triamine Ligands: Structural Diversity and Polymerization Catalysis
Zhu, Hongping; Chen, Eugene Y.-X.; Organometallics 26 (2007) 5395–; doi:10.1021/om700587w

data_4073731
_publ_section_title
;
 Group 13 and Lanthanide Complexes Supported by Tridentate Tripodal
 Triamine Ligands:&#x00A0; Structural Diversity and Polymerization
 Catalysis
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5395
_journal_paper_doi               10.1021/om700587w
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C57.2 H78.8 B N3 Si3 Zr'
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_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 127.374(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_b                   12.7618(4)
_cell_length_c                   26.9246(7)
_cell_measurement_reflns_used    8113
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.28
_cell_volume                     11946.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            175125
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.17
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_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS, Scheldrick, 1997'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangular
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.221
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+42.8728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.2172
_reflns_number_gt                9039
_reflns_number_total             14811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700587w-file002.cif
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        11946.7(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C57.20 H78.80 B N3 Si3 Zr'
_cod_database_code               4073731