Order and Disorder: Toward the Thermodynamically Stable α-BaMoO2F4 from the Metastable Polymorph
Jo, Hongil; Lee, Min Hyung; Ok, Kang Min; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c00074

data_4003875
_publ_section_title
;
 Order and Disorder: Toward the Thermodynamically Stable \a-BaMoO2F4 from
 the Metastable Polymorph
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c00074
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'F4 Mo O2, Ba'
_chemical_formula_sum            'Ba F4 Mo O2'
_chemical_formula_weight         341.28
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.4360(5)
_cell_length_b                   5.00774(14)
_cell_length_c                   10.2481(3)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.89
_cell_measurement_wavelength     0.71073
_cell_volume                     997.45(5)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'Bruker APEX2 software'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'SMART BREZZE 1k CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_measurement_method       '\f and \w  scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.160258
_diffrn_orient_matrix_UB_12      -0.048988
_diffrn_orient_matrix_UB_13      -0.016624
_diffrn_orient_matrix_UB_21      0.067066
_diffrn_orient_matrix_UB_22      0.006561
_diffrn_orient_matrix_UB_23      -0.048339
_diffrn_orient_matrix_UB_31      0.098468
_diffrn_orient_matrix_UB_32      -0.084136
_diffrn_orient_matrix_UB_33      0.005851
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14206
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         2.096
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    10.363
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2014/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.102
_refine_diff_density_max         5.128
_refine_diff_density_min         -3.989
_refine_diff_density_rms         0.525
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2443
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+12.9768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.111
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                2399
_reflns_number_total             2443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c00074_si_002.cif
_cod_data_source_block           BaMoO2F4
_cod_database_code               4003875
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              72827
_shelx_hkl_checksum              84261