[GaF(H2O)][IO3F]: a promising NLO material obtained by anisotropic polycation substitution
Huang, Qian-Ming; Hu, Chun-Li; Yang, Bing-Ping; Fang, Zhi; Lin, Yuan; Chen, Jin; Li, Bing-Xuan; Mao, Jiang-Gao; Chemical Science  (2021) –; doi:10.1039/D1SC01401C

data_1563271
_publ_section_title
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 [GaF(H2O)][IO3F]: a promising NLO material obtained by anisotropic
 polycation substitution
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_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01401C
_journal_year                    2021
_chemical_formula_moiety         'F2 Ga H2 I O4'
_chemical_formula_sum            'F2 Ga H2 I O4'
_chemical_formula_weight         300.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2021-05-14 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9538(16)
_cell_length_b                   6.9261(9)
_cell_length_c                   4.7629(6)
_cell_measurement_reflns_used    1428
_cell_measurement_temperature    294.86(10)
_cell_measurement_theta_max      29.5210
_cell_measurement_theta_min      5.1380
_cell_volume                     460.31(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.86(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -15.00  82.00   1.00    1.00    --   11.45  57.00-150.00   97
  2  \w    -82.00  15.00   1.00    1.00    --  -11.99 -57.00-150.00   97
  3  \w      4.00  29.00   1.00    1.00    --   11.45-123.00 117.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0032738000
_diffrn_orient_matrix_UB_12      -0.0386570000
_diffrn_orient_matrix_UB_13      -0.1375039000
_diffrn_orient_matrix_UB_21      -0.0046472000
_diffrn_orient_matrix_UB_22      -0.0946470000
_diffrn_orient_matrix_UB_23      0.0553820000
_diffrn_orient_matrix_UB_31      -0.0505146000
_diffrn_orient_matrix_UB_32      0.0061972000
_diffrn_orient_matrix_UB_33      -0.0139906000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2826
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.990
_diffrn_reflns_theta_min         2.920
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.656
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.338
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.124
_refine_diff_density_max         1.180
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.213
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       0.0046(10)
_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   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1091
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.574
_reflns_Friedel_fraction_full    0.844
_reflns_Friedel_fraction_max     0.669
_reflns_number_gt                1045
_reflns_number_total             1091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01401c2.cif
_cod_data_source_block           z
_cod_original_formula_sum        'F2 H2 Ga I O4'
_cod_database_code               1563271
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'I O F Ga Cs'
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(I1B)=1-FVAR(1)
 Sof(I1A)=FVAR(1)
3.a Rotating group:
 O4(H4A,H4B)
;
_shelx_res_checksum              57839
_shelx_hkl_checksum              5214
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.754
_oxdiff_exptl_absorpt_empirical_full_min 0.736