A Trinuclear Molybdenum Cluster Coordinated by <i>o</i>-Nitrobenzoate
Xia, Ji-Bo; Yao, Yuan-Gen; Wu, Ling; Huang, Xiao-Ying; Lu, Jia-Xi; Acta Crystallographica Section C 54 (1998) 1612–1615; doi:10.1107/S010827019800482X

data_2007813
_publ_section_title
;
 A Trinuclear Molybdenum Cluster Coordinated by <i>o</i>-Nitrobenzoate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1612
_journal_page_last               1615
_journal_paper_doi               10.1107/S010827019800482X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Mo3 S4 (C4 H10 PS2) (C7 H4 NO3) (C5 H5 N)]'
_chemical_formula_sum            'C24 H39 Mo3 N2 O10 P3 S10'
_chemical_formula_weight         1216.97
_chemical_name_systematic
;
pyridino-1\kN-\m-nitrobenzolate-2\kO;3\kO'-
tris(diethoxyldithiophosphate)-1\k^2^S,S';2\k^2^S,S';3\k^2^S,S'-\m~3~-
thio-tri-\m-thio-1:2\k^2^S;1:3\k^2^S;2:3\k^2^S-triangulo-trimolybdenum
;
_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)'
_cell_angle_alpha                93.16(2)
_cell_angle_beta                 103.19(3)
_cell_angle_gamma                110.99(3)
_cell_formula_units_Z            2
_cell_length_a                   10.526(6)
_cell_length_b                   14.030(4)
_cell_length_c                   16.884(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.95
_cell_measurement_theta_min      10.50
_cell_volume                     2240.7(16)
_computing_cell_refinement       'Enraf-Nonius (1977) CAD-4 system'
_computing_data_collection       'Enraf-Nonius (1977) CAD-4 system'
_computing_data_reduction
'PROCESS in TEXSAN (Molecular Structure Corporation, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'GCIF (local program)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1983) in TEXSAN'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7864
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.41
_exptl_absorpt_correction_T_max  0.569
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.80
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cuboid
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.08
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.80
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6835
_refine_ls_R_factor_obs          .044
_refine_ls_shift/esd_max         0.006
_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         .055
_reflns_number_observed          6835
_reflns_number_total             7864
_reflns_observed_criterion       I_>_3\s(I)
_cod_data_source_file            fr1109.cif
_cod_data_source_block           fr1109
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (35
times).

'_geom_bond_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 (28
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (39 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (35
times).

'_geom_bond_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 (28
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (39
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (104
times).

'_geom_angle_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 (42
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (121 time).

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' 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        2241(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2007813