γ-Mo~4~O~11~
Hoong-Kun Fun; Ping Yang; Minoru Sasaki; Masasi Inoue; Hideoki Kadomatsu; Acta Crystallographica Section C 55 (1999) 841–843; doi:10.1107/S0108270199000165

data_2008596
_publ_section_title
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 \g-Mo~4~O~11~
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              841
_journal_page_last               843
_journal_paper_doi               10.1107/S0108270199000165
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Mo4 O11'
_chemical_formula_sum            'Mo4 O11'
_chemical_formula_weight         559.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0723(5)
_cell_length_b                   6.64830(10)
_cell_length_c                   5.35690(10)
_cell_measurement_reflns_used    7459
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      1.60
_cell_volume                     857.32(3)
_computing_cell_refinement       'SAINT (Siemens, 1996a)'
_computing_data_collection       'SMART (Siemens, 1996c)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1996b)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6465
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    5.766
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   'empirical using SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.995
_refine_diff_density_min         -2.633
_refine_ls_extinction_coef       0.0303(11)
_refine_ls_extinction_method     'SHELXL (Sheldrick, 1996)'
_refine_ls_goodness_of_fit_all   1.293
_refine_ls_goodness_of_fit_obs   1.292
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2267
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.293
_refine_ls_restrained_S_obs      1.292
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.6933P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.093
_refine_ls_wR_factor_obs         .092
_reflns_number_observed          2236
_reflns_number_total             2267
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            oa1071.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.6933P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0559P)^2^+0.6933P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2008596