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_2103979
_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                80.205(6)
_cell_angle_beta                 83.679(6)
_cell_angle_gamma                80.818(5)
_cell_formula_units_Z            2
_cell_length_a                   6.9253(4)
_cell_length_b                   6.9513(4)
_cell_length_c                   11.0600(9)
_cell_measurement_reflns_used    3616
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.55
_cell_measurement_theta_min      4.43
_cell_volume                     516.06(6)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.666
_diffrn_measured_fraction_theta_max 0.666
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4259
_diffrn_reflns_theta_full        33.55
_diffrn_reflns_theta_max         33.55
_diffrn_reflns_theta_min         4.43
_exptl_absorpt_coefficient_mu    6.389
_exptl_absorpt_correction_T_max  0.56512
_exptl_absorpt_correction_T_min  0.32067
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.982
_refine_diff_density_min         -2.026
_refine_ls_extinction_coef       0.0156(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+2.6710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                2454
_reflns_number_total             2705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            os5002.cif
_cod_data_source_block           (2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2103979