K2Na(IO3)2(I3O8) with Strong Second Harmonic Generation Response Activated by Two Types of Isolated Iodate Anions
Abudouwufu, Tushagu; Zhang, Min; Cheng, Shichao; Zeng, Hao; Yang, Zhihua; Pan, Shilie; Chemistry of Materials 32 (2020) 3608–3614; doi:10.1021/acs.chemmater.0c00878

data_4003527
_publ_section_title
;
 K2Na(IO3)2(I3O8) with Strong Second Harmonic Generation Response
 Activated by Two Types of Isolated Iodate Anions
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3608
_journal_page_last               3614
_journal_paper_doi               10.1021/acs.chemmater.0c00878
_journal_volume                  32
_journal_year                    2020
_chemical_formula_sum            'I5 K2 Na O14'
_chemical_formula_weight         959.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90.239(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4483(6)
_cell_length_b                   8.1332(5)
_cell_length_c                   7.8077(4)
_cell_measurement_reflns_used    6519
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.471
_cell_measurement_theta_min      3.072
_cell_volume                     726.98(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0508
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6519
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         3.072
_exptl_absorpt_coefficient_mu    11.368
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5410
_refine_diff_density_max         1.679
_refine_diff_density_min         -2.076
_refine_diff_density_rms         0.339
_refine_ls_abs_structure_details
;
 Flack x determined using 1273 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3149
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0345P)^2^+0.3556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0881
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.894
_reflns_number_gt                2954
_reflns_number_total             3149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c00878_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4003527.cif.

 Adding full bibliography for 4003527.cif.
;
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4003527
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              76405
_shelx_hkl_checksum              5319