The isolation and chemistry of niobium and tantalum dimethylamides containing mono- and di-aryloxide ancillary ligands
Schweiger, Scott W.; Tillison, Dana L.; Thorn, Matt G.; Fanwick, Phillip E.; Rothwell, Ian P.; Journal of the Chemical Society, Dalton Transactions  (2001) 2401–; doi:10.1039/b101723n

data_7702582
_publ_section_title
;
 The isolation and chemistry of niobium and tantalum dimethylamides
 containing mono- and di-aryloxide ancillary ligands
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2401
_journal_paper_doi               10.1039/b101723n
_journal_year                    2001
_chemical_formula_sum            'C97 H83 Cl2 N2 O2 Ta'
_chemical_formula_weight         1560.61
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
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_symmetry_space_group_name_H-M   'P n a 21'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_c                   11.4756(4)
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_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
Xtal_GX (Hall, 1995)
PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
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_diffrn_reflns_limit_h_min       -39
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_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_exptl_absorpt_correction_T_max  0.8263
_exptl_absorpt_correction_T_min  0.5990
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996)
_exptl_crystal_colour            yellow
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.35
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_refine_ls_abs_structure_details
'Flack H. D. (1983), Acta Cryst. A39, 876-881'
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_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                13281
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_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b101723n.txt
_cod_data_source_block           DTP74
_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        7719.0(2)
_cod_original_sg_symbol_H-M      'p n a 21'
_cod_original_formula_sum        'C97 H83 Cl2 N2 O2 Ta1'
_cod_database_code               7702582
_reflns_friedl_coverage          0.9024