[N(CH~3~)~4~]~2~[Co~2~Mo~6~O~12~(OH)~4~(PO~4~)(HPO~4~)~2~(H~2~PO~4~)].5H~2~O, a New One-Dimensional Molybdenum Phosphate
Lightfoot, P.; Masson, D.; Acta Crystallographica Section C 52 (1996) 1077–1080; doi:10.1107/S0108270195015551

data_2004903
_publ_contact_author
;
  Dr Philip Lightfoot
  School of Chemistry
  University of St Andrews
  St Andrews
  Fife
  KY16 9ST
;
_publ_section_title
;[N(CH~3~)~4~]~2~[Co~2~Mo~6~O~12~(OH)~4~(PO~4~)(HPO~4~)~2~(H~2~PO~4~)].5H~2~O,
 a New One-Dimensional Molybdenum Phosphate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1077
_journal_page_last               1080
_journal_paper_doi               10.1107/S0108270195015551
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C4 H12 N)2 [H8 Co2 Mo6 O32 P4] , 5H2 O'
_chemical_formula_moiety         '2(C4 H12 N),Co2,[H8 Mo6 O32 P4],5(H2 O1)'
_chemical_formula_sum            'C8 H42 Co2 Mo6 N2 O37 P4'
_chemical_formula_weight         1575.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                92.96(1)
_cell_angle_beta                 112.946(9)
_cell_angle_gamma                77.55(1)
_cell_formula_units_Z            2
_cell_length_a                   13.012(2)
_cell_length_b                   14.133(2)
_cell_length_c                   11.856(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      17.3
_cell_volume                     1959.3(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corpration,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10414
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        -1.39
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.959
_exptl_absorpt_correction_T_max  0.33
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Matthews, 1968)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.671
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1532.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.350
_refine_diff_density_max         '1.62 located close to Mo(1)'
_refine_diff_density_min         -1.78
_refine_ls_extinction_coef       9.74E-7
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   4.910
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8250
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0410
_refine_ls_shift/esd_max         0.064
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0570
_reflns_number_observed          8250
_reflns_number_total             9971
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1218.cif
_cod_data_source_block           95-17
_cod_depositor_comments
;
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 
;
_cod_original_formula_sum        'C8 H42 Co2 N2 Mo6 O37 P4 '
_cod_database_code               2004903