Structural Distortions in Six-Coordinate Adducts of Niobium(V) and Tantalum(V)
Janet R. Clark; April L. Pulvirenti; Phillip E. Fanwick; Michaelis Sigalas; Odile Eisenstein; Ian P. Rothwell; Inorganic Chemistry 36 (1997) 3623–3631; doi:10.1021/ic970331l

data_4323544
_publ_contact_author
;
     I. P. Rothwell
     Department of Chemistry
     Purdue University
     W. Lafayette
     IN 47907
     USA
;
_publ_contact_author_email       rothwell@chem.purdue.edu
_publ_contact_author_fax         '(317) 494 0239'
_publ_contact_author_phone       '(317) 494 7012'
_publ_section_title
;
 Structural Distortions in Six-Coordinate Adducts of Niobium(V) and
 Tantalum(V)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3623
_journal_page_last               3631
_journal_paper_doi               10.1021/ic970331l
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C44 H62 Cl2 O3 P Ta'
_chemical_formula_weight         921.81
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                85.553(12)
_cell_angle_beta                 73.584(10)
_cell_angle_gamma                89.735(12)
_cell_formula_units_Z            2
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_cell_length_b                   13.337(2)
_cell_length_c                   13.4210(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
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_cell_measurement_theta_min      18
_cell_volume                     2253.8(5)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
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_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
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_diffrn_ambient_temperature      295
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_diffrn_measurement_method       Enraf_Nonius_CAD4
_diffrn_radiation_type           Mo-K\a
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_diffrn_reflns_limit_l_max       0
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_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        11.35
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_T_max  0.4534
_exptl_absorpt_correction_T_min  0.3586
_exptl_absorpt_correction_type   refined_empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_description       plate
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_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0004 Fo^4^)'
_refine_ls_weighting_scheme      calc
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_reflns_number_observed          7361
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_cod_data_source_file            ic970331l_7.cif
_cod_data_source_block           jc7_48
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0004
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0004 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2253.8(7)
_cod_original_formula_sum        'C44 H62 Cl2 O3 P1 Ta1'
_cod_database_code               4323544