K3V2O3F4(IO3)3: a high-performance SHG crystal containing both five and six-coordinated V5+ cations
Chen, Jin; Hu, Chun-Li; Lin, Yi-Lin; Chen, Yan; Chen, Qian-Qian; Mao, Jiang-Gao; Chemical Science 13 (2022) 454–460; doi:10.1039/D1SC06026K

data_1565568
_publ_section_title
;
 K3V2O3F4(IO3)3: a high-performance SHG crystal containing both five and
 six-coordinated V5+ cations
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              454
_journal_page_last               460
_journal_paper_doi               10.1039/D1SC06026K
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'F4 I3 K3 O12 V2'
_chemical_formula_weight         867.88
_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-2014/7
_audit_update_record
;
2021-07-23 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6074(9)
_cell_length_b                   8.5215(7)
_cell_length_c                   15.0981(12)
_cell_measurement_reflns_used    3448
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6000
_cell_measurement_theta_min      2.6270
_cell_volume                     1493.4(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device
;
Mercury2 (2x2 bin mode)
;
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5950
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.748
_diffrn_reflns_theta_min         2.698
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63649
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.860
_exptl_crystal_description       brick
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.027
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details
;
 Flack x determined using 750 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_coef       0.00029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1874
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0416P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     0.758
_reflns_number_gt                1814
_reflns_number_total             1874
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06026k2.cif
_cod_data_source_block           K3V2O3F3(IO3)3
_cod_depositor_comments          'Adding full bibliography for 1565568.cif.'
_cod_database_code               1565568
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              38075
_shelx_hkl_checksum              80634