Structural investigation of the Na‒Fe‒Mo‒O system
Muessig, E.; Bramnik, K.G.; Ehrenberg, H.; Acta Crystallographica Section B 59 (2003) 611–616; doi:10.1107/S0108768103016598

data_2103980
_publ_section_title
;
 Structural investigation of the Na--Fe--Mo--O system
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              611
_journal_page_last               616
_journal_paper_doi               10.1107/S0108768103016598
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'Fe2 Mo3 Na O12'
_chemical_formula_weight         614.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.23(2)
_cell_angle_beta                 75.78(2)
_cell_angle_gamma                87.76(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8340(10)
_cell_length_b                   6.8930(10)
_cell_length_c                   11.667(3)
_cell_measurement_reflns_used    1012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.30
_cell_measurement_theta_min      3.04
_cell_volume                     517.33(18)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction Limited, 2001)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction Limited, 2001)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction Limited, 2001)
;
_computing_molecular_graphics    'Diamond (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.702
_diffrn_measured_fraction_theta_max 0.702
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer
with Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi scans(s)
;
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.1653
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4315
_diffrn_reflns_theta_full        30.30
_diffrn_reflns_theta_max         30.30
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    6.373
_exptl_absorpt_correction_T_max  0.92284
_exptl_absorpt_correction_T_min  0.68248
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.901
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.590
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.590
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                1188
_reflns_number_total             2180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            os5002.cif
_cod_data_source_block           (3)
_cod_original_cell_volume        517.33(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2103980