Bis(triethylammonium) Bis(2-mercaptobenzoato-<i>O</i>,<i>S</i>)dioxomolybdate(VI)
Li-Kao, J.; González, O.; Baggio, R. F.; Garland, M. T.; Carrillo, D.; Acta Crystallographica Section C 51 (1995) 575–578; doi:10.1107/S0108270194011236

data_2003313
_publ_section_title
;
 Bis(triethylammonium)
 Bis(2-mercaptobenzoato-<i>O</i>,<i>S</i>)dioxomolybdate(VI)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              575
_journal_page_last               578
_journal_paper_doi               10.1107/S0108270194011236
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '2C6 H16 N 1+  Mo O2 , 2C7 H4 O2 S1 2-'
_chemical_formula_sum            'C26 H40 Mo N2 O6 S2'
_chemical_formula_weight         636.66
_chemical_melting_point          148.0
_chemical_name_systematic
;
Triethylammonium bis(mercaptobenzoato)(cis-dioxomolibdato(VI))
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.832(3)
_cell_length_b                   14.050(3)
_cell_length_c                   18.049(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     3000.5(11)
_computing_cell_refinement
' P3/P4-PC Diffractometer Program (Siemens, 1991)'
_computing_data_collection
' P3/P4-PC Diffractometer Program (Siemens, 1991)'
_computing_data_reduction
' P3/P4-PC Diffractometer Program (Siemens, 1991)'
_computing_molecular_graphics    'SHELXTL/PC XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL93 CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC XS (Sheldrick, 1991)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m difractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2680
_diffrn_reflns_theta_max         24.04
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.094
_exptl_absorpt_correction_T_min  0.072
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.356
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.27(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_hydrogen_treatment    'H atoms refined as a riding model'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     335
_refine_ls_number_reflns         2680
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_obs          0.0330
_refine_ls_shift/esd_max         0.035
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0505P)^2^+1.2564P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0879
_refine_ls_wR_factor_obs         0.0800
_reflns_number_observed          2273
_reflns_number_total             2680
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1032.cif
_cod_data_source_block           mo1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (38
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (57
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (70 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2003313