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_4003958
_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            'F5 I Mo O4 Rb2'
_chemical_formula_weight         552.78
_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                   11.8060(13)
_cell_length_b                   10.1279(13)
_cell_length_c                   7.6661(8)
_cell_measurement_reflns_used    1778
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      30.0410
_cell_measurement_theta_min      2.6498
_cell_volume                     916.64(18)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      289(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0297
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2884
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.040
_diffrn_reflns_theta_min         2.650
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    15.412
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.006
_exptl_crystal_description       stable
_exptl_crystal_F_000             984
_refine_diff_density_max         1.633
_refine_diff_density_min         -2.439
_refine_diff_density_rms         0.404
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1343
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0696
_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^)+94.5981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1578
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                1197
_reflns_number_total             1343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c01434_si_002.cif
_cod_data_source_block           2
_cod_database_code               4003958
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              88772
_shelx_hkl_checksum              45153