Niobium- and tantalum-benzamidinato complexes with trimethylphosphine, imido, or η-cyclopentadienyl derivatives
Chen, Chi-Tien; Doerrer, Linda H.; Williams, V. Cliff; Green, Malcolm L. H.; Journal of the Chemical Society, Dalton Transactions  (2000) 967–; doi:10.1039/a909333h

data_7009205
_publ_section_title
;
 Niobium- and tantalum-benzamidinato complexes with trimethylphosphine,
 imido, or \h-cyclopentadienyl derivatives
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              967
_journal_paper_doi               10.1039/a909333h
_journal_year                    2000
_chemical_compound_source
;

?

;
_chemical_formula_moiety         'C25 H50 Cl4 N2 Nb P Si2'
_chemical_formula_sum            'C25 H50 Cl4 N2 Nb P Si2'
_chemical_formula_weight         700.55
_chemical_melting_point          ?
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 96.701(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.388(4)
_cell_length_b                   10.256(2)
_cell_length_c                   18.799(7)
_cell_measurement_reflns_used    16427
_cell_measurement_temperature    270
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     3521.0(17)
_diffrn_ambient_temperature      270
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7067
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.78
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' rubyred '
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1458.20
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0611
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5739
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.002134
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;

Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,

 2.73     1.32     2.21

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0537
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5739
_reflns_number_total             7067
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            a909333h.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        3521.0(5)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7009205