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_4323545
_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            'C50 H69 Cl3 Nb O3 P'
_chemical_formula_weight         948.34
_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                83.174(19)
_cell_angle_beta                 89.352(15)
_cell_angle_gamma                89.20(2)
_cell_formula_units_Z            2
_cell_length_a                   10.505(2)
_cell_length_b                   12.967(4)
_cell_length_c                   19.289(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      21
_cell_measurement_theta_min      18
_cell_volume                     2608.5(10)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_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)
_computing_structure_solution    Patterson_and_Fourier
_diffrn_ambient_temperature      295
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11050
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.51
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.351
_refine_ls_hydrogen_treatment    H_atoms_refined_U=1.3_x_U_bonding_atom
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_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1./(\sFo^2^ + ( 0.020*Fo )^2^ + 1.000 )'
_refine_ls_weighting_scheme      calc
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_reflns_number_observed          5805
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_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ic970331l_8.cif
_cod_data_source_block           nbpme2
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C51 H69 B L3 N O3 P' to 'C50 H69 Cl3 Nb O3 P'.

 Antanas Vaitkus,
 2017-01-04

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1./(\sFo^2^ + ( 0.020*Fo )^2^ +
1.000 )' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1./(\sFo^2^ + ( 0.020*Fo )^2^ + 1.000 )'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2608.5(16)
_cod_original_formula_sum        'C50 H69 CL3 NB1 O3 P1'
_cod_database_code               4323545