Bis(tetra-<i>n</i>-butylammonium) Nonadecaoxohexamolybdenum(VI): a Redetermination at 148K
Boyle, Paul D.; Stauffer, Thad C.; Wirgau, Joseph I.; Cornman, Charles R.; Acta Crystallographica Section C 54 (1998) IUC9800011–; doi:10.1107/S0108270198099739

data_2007269
_publ_section_title
;
 Bis(tetra-<i>n</i>-butylammonium) Nonadecaoxohexamolybdenum(VI): a
 Redetermination at 148K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800011
_journal_paper_doi               10.1107/S0108270198099739
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C16 H36 N)2 [Mo6 O19]'
_chemical_formula_moiety         '2(C16 H36 N). (Mo6 O19)'
_chemical_formula_sum            'C32 H72 Mo6 N2 O19'
_chemical_formula_weight         1364.55
_chemical_name_systematic
;
Bis(tetrabutylammonium) Nonadecaoxohexamolybdenum(VI)
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.542(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.9935(7)
_cell_length_b                   17.3378(6)
_cell_length_c                   17.5073(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    148
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      17.50
_cell_volume                     4756.5(3)
_computing_data_reduction        'NRCVAX DATRD2 (Gabe et al., 1989)'
_computing_molecular_graphics    'NRCVAX (Gabe et al., 1989)'
_computing_publication_material
'NRCVAX TABLES Jan 94 Version (Gabe et al., 1989)'
_computing_structure_refinement  'NRCVAX LSTSQ (Gabe et al., 1989)'
_computing_structure_solution    'NRCVAX SOLVER (Gabe et al., 1989)'
_diffrn_ambient_temperature      148
_diffrn_measurement_device       'Nonius CAD4 MACH'
_diffrn_measurement_method       'Omega scan b/P/b        '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5717
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.57
_exptl_absorpt_correction_T_max  .855
_exptl_absorpt_correction_T_min  .781
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'clear pale yellow-green'
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.05
_refine_diff_density_min         -1.23
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4471
_refine_ls_R_factor_all          .035
_refine_ls_R_factor_obs          .035
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+ .0007F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .043
_refine_ls_wR_factor_obs         .042
_reflns_number_observed          4477
_reflns_number_total             5717
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            qb0032.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 32 times.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 '1/(\s^2^(F)+ .0007F^2^)' 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)+
.0007F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C32 H72 Mo6 N2 O19 '
_cod_database_code               2007269