NaGaI<sub>3</sub>O<sub>9</sub>F: a new alkali metal gallium iodate combined with IO<sub>3</sub><sup>-</sup> and IO<sub>3</sub>F<sup>2-</sup> units.
Wang, Dandan; Gong, Pifu; Zhang, Xinyuan; Lin, Zheshuai; Hu, Zhanggui; Wu, Yicheng; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11562–11567; doi:10.1039/d1dt02122b

data_7707867
_publ_section_title
;
 NaGaI<sub>3</sub>O<sub>9</sub>F: a new alkali metal gallium iodate
 combined with IO<sub>3</sub><sup>-</sup> and IO<sub>3</sub>F<sup>2-</sup>
 units.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11562
_journal_page_last               11567
_journal_paper_doi               10.1039/d1dt02122b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'F Ga I3 Na O9'
_chemical_formula_sum            'F Ga I3 Na O9'
_chemical_formula_weight         636.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-06-21 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.968(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1200(19)
_cell_length_b                   4.9149(6)
_cell_length_c                   13.6307(19)
_cell_measurement_reflns_used    2538
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      3.00
_cell_volume                     871.0(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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_temperature      299.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9777
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.182
_diffrn_reflns_theta_min         3.004
_exptl_absorpt_coefficient_mu    13.893
_exptl_absorpt_correction_T_max  0.7676
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0852 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.8445.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    4.853
_exptl_crystal_description       strip
_exptl_crystal_F_000             1128
_refine_diff_density_max         1.529
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2528
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0108P)^2^+6.6398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1842
_reflns_number_total             2528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02122b2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7707867.cif.'
_cod_database_code               7707867
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(I3) = Uanis(I4)
2. Others
 Sof(I4)=1-FVAR(1)
 Sof(I3)=FVAR(1)
;
_shelx_res_checksum              54828
_shelx_hkl_checksum              79989
_olex2_submission_special_instructions 'No special instructions were received'