Ba2[MoO3(OH)(IO3)2]IO3: A Promising SHG Material Featuring a Λ-Shaped Functional Motif Achieved by Universal Mono-Site Substitution
Huang, Qian-Ming; Hu, Chun-Li; Yang, Bing-Ping; Tang, Ru-Ling; Chen, Jin; Fang, Zhi; Li, Bingxuan; Mao, Jiang-Gao; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c02657

data_4003638
_publ_section_title
;
 Ba2[MoO3(OH)(IO3)2]IO3: A Promising SHG Material Featuring a \L-Shaped
 Functional Motif Achieved by Universal Mono-Site Substitution
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02657
_journal_year                    2020
_chemical_formula_sum            'Ba2 H I3 Mo O13'
_chemical_formula_weight         960.33
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.547(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4132(8)
_cell_length_b                   7.5123(7)
_cell_length_c                   10.9503(15)
_cell_measurement_reflns_used    5115
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0470
_cell_measurement_theta_min      2.7950
_cell_volume                     587.51(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, 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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4682
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    15.630
_exptl_crystal_density_diffrn    5.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             836
_refine_diff_density_max         5.249
_refine_diff_density_min         -3.978
_refine_diff_density_rms         0.559
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(7)
_refine_ls_extinction_coef       0.0011(3)
_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   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2689
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+20.4181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                2546
_reflns_number_total             2689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0c02657_si_002.cif
_cod_data_source_block           b
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'H Ba2 I3 Mo O13'
_cod_database_code               4003638