Sr~4~Ga~3~Mo~26~O~48~ Containing Mo~7~ Clusters and Infinite Mo~7~‒Mo~10~‒Mo~7~ Chains
Tortelier, J.; Gougeon, P.; Acta Crystallographica Section C 52 (1996) 1862–1867; doi:10.1107/S0108270196002727

data_2005240
_publ_section_title
;
 Sr~4~Ga~3~Mo~26~O~48~ Containing Mo~7~ Clusters and Infinite
 Mo~7~--Mo~10~--Mo~7~ Chains
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1862
_journal_page_last               1867
_journal_paper_doi               10.1107/S0108270196002727
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Sr4 Ga3 Mo26 O48'
_chemical_formula_sum            'Ga3 Mo26 O48 Sr4'
_chemical_formula_weight         3822.05
_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'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90.533(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.082(3)
_cell_length_b                   9.1900(3)
_cell_length_c                   26.499(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      8.1
_cell_volume                     3672.7(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            13826
_diffrn_reflns_theta_max         32
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.210
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type
'empirical (6 \y scans; North, Philips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.912
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.21
_refine_diff_density_min         -3.35
_refine_ls_extinction_coef       1.09E-8(2)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.325
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7146
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^)+0.0009F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          7146
_reflns_number_total             10491
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            du1150.cif
_cod_data_source_block           du1150a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w =
4F~o~^2^/[\s^2^(F~o~^2^)+0.0009F~o~^4^]' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^)+0.0009F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3672.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005240