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_7702583
_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            'C35 H37 Cl2 N2 O2 Ta'
_chemical_formula_weight         769.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
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_cell_length_c                   15.5664(3)
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_cell_measurement_temperature    150
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_cell_measurement_theta_min      5
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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_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    3.610
_exptl_absorpt_correction_T_max  0.5819
_exptl_absorpt_correction_T_min  0.3673
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_description       plate
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_refine_ls_hydrogen_treatment
;
Chemically significant hydrogens refined isotropically
Others riding, U=1.3*Ueq of bonding atom
;
_refine_ls_matrix_type           full
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_refine_ls_shift/su_max          0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0168P)^2^+0.6727P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.058
_reflns_number_gt                6802
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_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b101723n.txt
_cod_data_source_block           SS3217
_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        1593.55(8)
_cod_original_sg_symbol_H-M      'p -1'
_cod_original_formula_sum        'C35 H37 Cl2 N2 O2 Ta1'
_cod_database_code               7702583