Studies of the alkylation of niobium and tantalum halides containing 2,6-diarylphenoxide ancillary ligation
Schweiger, Scott W.; Salberg, Michelle M.; Pulvirenti, April L.; Freeman, Emily E.; Fanwick, Phillip E.; Rothwell, Ian P.; Journal of the Chemical Society, Dalton Transactions  (2001) 2020–; doi:10.1039/b101722p

data_7702567
_publ_section_title
;
 Studies of the alkylation of niobium and tantalum halides containing
 2,6-diarylphenoxide ancillary ligation
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2020
_journal_paper_doi               10.1039/b101722p
_journal_year                    2001
_chemical_formula_sum            'C40 H37 Cl2 O2 Si Ta'
_chemical_formula_weight         829.68
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             30-10-00
_audit_creation_method           from_MolEN_and_SHELXL
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_cell_angle_gamma                90.00
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_cell_length_b                   12.7656(2)
_cell_length_c                   18.5286(3)
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_cell_measurement_temperature    150
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_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
Xtal_GX (Hall, 1995)
PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF92,_Beurskins,_1992)
_diffrn_ambient_temperature      150
_diffrn_radiation_type           MO-K\a
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    3.221
_exptl_absorpt_correction_T_max  0.3372
_exptl_absorpt_correction_T_min  0.0664
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996)
_exptl_crystal_colour            yellow
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8132
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_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0441P)^2^+1.5360P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.073
_reflns_number_gt                7228
_reflns_number_total             8132
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b101722p.txt
_cod_data_source_block           SS213B
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc ' was changed to
'calc' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3611.84(19)
_cod_original_sg_symbol_H-M      'p 1 21/c 1'
_cod_original_formula_sum        'C40 H37 Cl2 O2 Si1 Ta1'
_cod_database_code               7702567