A2MoO2F3(IO2F2) (A = Rb, Cs): Strong Nonlinear Optical Responses and Enlarged Band Gaps through Fluorine Incorporation
Hu, Yilei; Jiang, Xingxing; Wu, Chao; Huang, Zhipeng; Lin, Zheshuai; Humphrey, Mark G.; Zhang, Chi; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c01434

data_4003957
_publ_section_title
;
 A2MoO2F3(IO2F2) (A = Rb, Cs): Strong Nonlinear Optical Responses and
 Enlarged Band Gaps through Fluorine Incorporation
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c01434
_journal_year                    2021
_chemical_formula_sum            'Cs2 F5 I Mo O4'
_chemical_formula_weight         647.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   none
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2153(6)
_cell_length_b                   10.4656(4)
_cell_length_c                   7.8560(4)
_cell_measurement_reflns_used    2640
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.0818
_cell_measurement_theta_min      3.3357
_cell_volume                     1004.31(8)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3023
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.091
_diffrn_reflns_theta_min         2.563
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    11.581
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.283
_exptl_crystal_description       rob-like
_exptl_crystal_F_000             1128
_refine_diff_density_max         1.529
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.289
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(7)
_refine_ls_extinction_coef       0.0034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1050
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.807
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1035
_reflns_number_total             1050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c01434_si_003.cif
_cod_data_source_block           2
_cod_database_code               4003957
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              37441
_shelx_hkl_checksum              6819