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_4003705
_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 Te2'
_chemical_formula_weight         782.42
_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                   12.5605(7)
_cell_length_b                   11.0264(6)
_cell_length_c                   7.2858(6)
_cell_measurement_reflns_used    3255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2892
_cell_measurement_theta_min      3.3446
_cell_volume                     1009.06(11)
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0269
_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       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7001
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    12.050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30167
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.949
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(4)
_refine_ls_extinction_coef       0.00114(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1029
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+13.4660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                984
_reflns_number_total             1029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0c03353_si_002.cif
_cod_data_source_block           Ba(MoO2F)2(TeO3)2
_cod_depositor_comments
'Adding full bibliography for 4003704--4003705.cif.'
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               4003705