Vanadium, Molybdenum, and Sodium Triethanolamine Complexes Derived from an Assembly System Containing Tetrathiometalate and Triethanolamine
Yihui Chen; Qiutian Liu; Yuheng Deng; Hongping Zhu; Changneng Chen; Hongjun Fan; Daizheng Liao; Enqing Gao; Inorganic Chemistry 40 (2001) 3725–3733; doi:10.1021/ic010126c

data_4319984
_publ_section_title
;
 Vanadium, Molybdenum, and Sodium Triethanolamine Complexes Derived from
 an Assembly System Containing Tetrathiometalate and Triethanolamine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3725
_journal_page_last               3733
_journal_paper_doi               10.1021/ic010126c
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C12 H30 N2 Na2 O6 S6'
_chemical_formula_weight         536.74
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
'International Tables for X-Ray Crystallography Vol.IV '
_audit_creation_method           from_GCIF_by_our_laboratory
_cell_angle_alpha                90.00
_cell_angle_beta                 119.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.507(5)
_cell_length_b                   7.283(3)
_cell_length_c                   16.465(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     2338.3(13)
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'Lorentz-Polarization (MolEN)'
_computing_molecular_graphics    'ORTEP (1989)'
_computing_publication_material  GCIF_by_Our_laboratory
_computing_structure_refinement  'Full Matrix Least Squares-LSFM (MolEN)'
_computing_structure_solution    'Direct Method (MolEN)'
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4591
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        5.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.63
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   Empirical_\y
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.03
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_hydrogen_treatment    'not refined except for those in the -OH group'
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2445
_refine_ls_R_factor_obs          .0368
_refine_ls_shift/esd_max         0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F))
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0425
_reflns_number_observed          2445
_reflns_number_total             3673
_reflns_observed_criterion       refl_observed_if_I_>3.0_sigma(I)
_cod_data_source_file            ic010126c_2.cif
_cod_data_source_block           {[Na(TEA)3]2=D7S6}n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (62
times).

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (25 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'No' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/(\s^2^(F))' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/(\s^2^(F))'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2338.1(3)
_cod_original_formula_sum        'S6 Na2 O6 N2 C12 H30'
_cod_database_code               4319984