Synthesis and Characterization of a Novel Sodium Transition Metal Oxyfluoride: NaMnMoO3F3.H2O
Jessica Nava-Avendaño; Carlos Frontera; José A. Ayllón; Judith Oró-Solé; Premkumar Senguttuvan; M. Rosa Palacín; Inorganic Chemistry 52 (2013) 9791–9797; doi:10.1021/ic401447p

data_4335898
_publ_section_title
;
 Synthesis and Characterization of a Novel Sodium Transition Metal
 Oxyfluoride: NaMnMoO3F3.H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9791
_journal_page_last               9797
_journal_paper_doi               10.1021/ic401447p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_analytical     F3H2Mn0.97Mo1Na1O4
_chemical_formula_iupac          F3H2Mn0.97Mo1Na1O4
_chemical_formula_moiety         F3H2Mn0.97Mo1Na1O4
_chemical_formula_structural     F3H2Mn0.97Mo1Na1O4
_chemical_formula_sum            'F3 H2 Mn0.97 Mo Na O4'
_chemical_formula_weight         295.228
_chemical_name_common            NaMnMoO3F3-H2O
_chemical_name_systematic        ' NaMnMoO3F3-H2O'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   3.5956(2)
_cell_length_b                   21.2456(5)
_cell_length_c                   7.3893(3)
_cell_measurement_temperature    300
_cell_volume                     564.47(4)
_computing_molecular_graphics    FPSTUDIO
_computing_structure_refinement  FULLPROF
_computing_structure_solution    XLENS
_diffrn_ambient_temperature      300
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59410
_diffrn_source                   'nuclear reactor'
_exptl_crystal_density_diffrn    3.473
_pd_char_colour                  black
_pd_instr_location               ' "D2B Institute Laue Langevin, Grenoble"'
_pd_meas_2theta_range_inc        0.050018
_pd_meas_2theta_range_max        159.95000
_pd_meas_2theta_range_min        0.10000
_pd_meas_number_of_points        3198
_pd_proc_2theta_range_inc        0.050018
_pd_proc_2theta_range_max        160.0950
_pd_proc_2theta_range_min        0.2450
_pd_proc_ls_prof_R_factor        1.2214
_pd_proc_ls_prof_wR_expected     0.8984
_pd_proc_ls_prof_wR_factor       1.6331
_pd_proc_wavelength              1.594100
_refine_ls_hydrogen_treatment    yes
_refine_ls_number_parameters     91
_refine_ls_number_reflns         373
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.2289
_refine_ls_shift/su_max          0.1
_cod_data_source_file            ic401447p_si_002.cif
_cod_data_source_block           phase:
_cod_original_cell_volume        564.47(8)
_cod_original_formula_sum        F3H2Mn0.97Mo1Na1O4
_cod_database_code               4335898
_pd_proc_ls_prof_cr_factor       17.1177
_pd_proc_ls_prof_cwr_factor      15.8918
_pd_proc_ls_prof_cwr_expected    8.7420
_pd_proc_ls_prof_chi2            3.3047
_pd_proc_ls_prof_echi2           3.3047