Ba(MoO2F)2(QO3)2 (Q = Se, Te): Partial Fluorination of MoO6 Octahedra Enabling Two Polar Solids with Strong and Phase Matchable SHG Response
Liang, Ming-Li; Ma, Yun-Xiang; Hu, Chun-Li; Kong, Fang; Mao, Jiang-Gao; Chemistry of Materials 32 (2020) 9688–9695; doi:10.1021/acs.chemmater.0c03353

data_4003704
_publ_section_title
;
 Ba(MoO2F)2(QO3)2 (Q = Se, Te): Partial Fluorination of MoO6 Octahedra
 Enabling Two Polar Solids with Strong and Phase Matchable SHG Response
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9688
_journal_page_last               9695
_journal_paper_doi               10.1021/acs.chemmater.0c03353
_journal_volume                  32
_journal_year                    2020
_chemical_formula_sum            'Ba F2 Mo2 O10 Se2'
_chemical_formula_weight         685.14
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A e a 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3556(12)
_cell_length_b                   11.0024(11)
_cell_length_c                   7.2861(7)
_cell_measurement_reflns_used    2457
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2855
_cell_measurement_theta_min      3.3469
_cell_volume                     990.48(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3664
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    13.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43322
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.1520
_exptl_crystal_size_mid          0.1070
_exptl_crystal_size_min          0.0230
_refine_diff_density_max         2.546
_refine_diff_density_min         -1.926
_refine_diff_density_rms         0.413
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         880
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                863
_reflns_number_total             880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0c03353_si_002.cif
_cod_data_source_block           Ba(MoO2F)2(SeO3)2
_cod_depositor_comments
'Adding full bibliography for 4003704--4003705.cif.'
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               4003704