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_4319985
_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_moiety         (NEt4)2(NaTEA)2(MoS4)2
_chemical_formula_sum            'C30 H78 Mo2 N4 Na2 O8 S8'
_chemical_formula_weight         1117.35
_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 X-Ray Crystallography Vol.IV '
_audit_creation_date             04-MAY-99
_audit_creation_method           from_GCIF_by_our_laboratory
_cell_angle_alpha                106.54(5)
_cell_angle_beta                 90.11(6)
_cell_angle_gamma                94.76(6)
_cell_formula_units_Z            1
_cell_length_a                   9.098(8)
_cell_length_b                   9.715(8)
_cell_length_c                   14.909(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     1258.4(16)
_computing_cell_refinement
'CONTROL (Molecular Structure Corporation 1988)'
_computing_data_collection
'CONTROL (Molecular Structure Corporation 1988)'
_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    'Patterson (MolEN)'
_diffrn_measurement_device       'AFC5R Rigaku'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5270
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        20.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.86
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   Empirical_\y
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.16
_refine_ls_goodness_of_fit_obs   1.79
_refine_ls_hydrogen_treatment    'H-atoms were added in geom.'
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4247
_refine_ls_R_factor_obs          .0386
_refine_ls_shift/esd_max         0.0133
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         .0696
_reflns_number_observed          4247
_reflns_number_total             4953
_reflns_observed_criterion       refl_observed_if_I_>3.0_sigma(I)
_cod_data_source_file            ic010126c_3.cif
_cod_data_source_block           gcif.doc
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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 
;
_cod_original_cell_volume        1258(3)
_cod_original_formula_sum        Mo2S8Na2O8N4C30H78
_cod_database_code               4319985
_f(000)                          584
_refine_ls_weight_scheme         w=3D1/[\s^2^(F)+(.030F)^2^+1.0]-F