Pb~5~O~4~MoO~4~
Vassilev, Peter; Nihtianova, Diana; Acta Crystallographica Section C 54 (1998) 1062–1064; doi:10.1107/S0108270198001000

data_2007541
_publ_section_title
;
 Pb~5~O~4~MoO~4~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1062
_journal_page_last               1064
_journal_paper_doi               10.1107/S0108270198001000
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Pb5 Mo O8'
_chemical_formula_moiety         '4(Pb O), Pb Mo O4'
_chemical_formula_sum            'Mo O8 Pb5'
_chemical_formula_weight         1259.89
_chemical_name_systematic
;
     Lead molybdenum oxide: Pb~5~MoO~8~
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.104(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.3300(10)
_cell_length_b                   11.829(2)
_cell_length_c                   11.631(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.48
_cell_measurement_theta_min      20.73
_cell_volume                     2109.1(5)
_computing_cell_refinement       'CAD-4 User's Manual'
_computing_data_collection       'CAD-4 User's Manual (Enraf-Nonius, 1988)'
_computing_data_reduction
;
    data reduction and error analysis programs
    (Blessing, 1989, 1995)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'profile data from \w/2\q scans'
_diffrn_radiation_monochromator  'graphite (perpendicular mode)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9755
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        -6.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    80.702
_exptl_absorpt_correction_T_max  0.040
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
  using ABSORB over a 16 \\times 16 \\times 16 grid (DeTitta, 1985)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    7.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.616
_refine_diff_density_min         -2.369
_refine_ls_extinction_coef       0.000307(9)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.981
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0284P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.100
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                2747
_reflns_number_total             4139
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1328.cif
_cod_data_source_block           na1328
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007541