Rational Design of the Nonlinear Optical Response in a Tin Iodate Fluoride Sn(IO3)2F2
Luo, Min; Liang, Fei; Hao, Xia; Lin, Donghong; Li, Bingxuan; Lin, Zheshuai; Ye, Ning; Chemistry of Materials 32 (2020) 2615–2620; doi:10.1021/acs.chemmater.0c00196

data_4003497
_publ_section_title
;
 Rational Design of the Nonlinear Optical Response in a Tin Iodate
 Fluoride Sn(IO3)2F2
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2615
_journal_page_last               2620
_journal_paper_doi               10.1021/acs.chemmater.0c00196
_journal_volume                  32
_journal_year                    2020
_chemical_formula_sum            'I4 O12 Sn'
_chemical_formula_weight         818.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.680(2)
_cell_angle_beta                 88.6470(10)
_cell_angle_gamma                89.0310(10)
_cell_formula_units_Z            1
_cell_length_a                   5.0576(5)
_cell_length_b                   6.2808(6)
_cell_length_c                   8.3865(8)
_cell_measurement_reflns_used    1214
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5554
_cell_measurement_theta_min      3.8890
_cell_volume                     266.08(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1789
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    14.064
_exptl_absorpt_correction_T_max  0.245
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    5.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         2.533
_refine_diff_density_min         -2.371
_refine_diff_density_rms         0.305
_refine_ls_extinction_coef       0.055(14)
_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   1.264
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1243
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      10.157
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                1169
_reflns_number_total             1243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0c00196_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

 Adding full bibliography for 4003497--4003498.cif.

 Adding full bibliography for 4003497--4003498.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4003497