Ba<sub>2</sub>Ga<sub>2</sub>F<sub>6</sub>(IO<sub>3</sub>)(PO<sub>4</sub>): the first fluoride-containing iodate-phosphate with a 1D [Ga<sub>2</sub>F<sub>6</sub>(IO<sub>3</sub>)(PO<sub>4</sub>)]<sup>4-</sup> helix chain.
Xu, Miao-Bin; Li, Jia-Jia; Wu, Huai-Yu; Ma, Nan; Yu, Ning; Zhuo, Mo-Fan; Chen, Jin; Du, Ke-Zhao; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10536–10543; doi:10.1039/d3dt04343f

data_7716181
_publ_section_title
;
 Ba<sub>2</sub>Ga<sub>2</sub>F<sub>6</sub>(IO<sub>3</sub>)(PO<sub>4</sub>):
 the first fluoride-containing iodate-phosphate with a 1D
 [Ga<sub>2</sub>F<sub>6</sub>(IO<sub>3</sub>)(PO<sub>4</sub>)]<sup>4-</sup>
 helix chain.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10536
_journal_page_last               10543
_journal_paper_doi               10.1039/d3dt04343f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Ba2 F6 Ga2 I O7 P'
_chemical_formula_sum            'Ba2 F6 Ga2 I O7 P'
_chemical_formula_weight         797.99
_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             2022-06-27
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-12-26 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.095(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1525(5)
_cell_length_b                   19.8591(17)
_cell_length_c                   10.2293(12)
_cell_measurement_reflns_used    3077
_cell_measurement_temperature    291.4(7)
_cell_measurement_theta_max      29.6430
_cell_measurement_theta_min      2.1920
_cell_volume                     1046.51(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.4(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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    -75.00  16.00   1.00    3.23    --  -10.61 -57.00   0.00   91
  2  \w    -60.00  37.00   1.00    3.23    --   11.00 -57.00 150.00   97
  3  \w    -12.00  78.00   1.00    3.23    --   11.00  57.00 -60.00   90
;
_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      -0.0502882000
_diffrn_orient_matrix_UB_12      0.0221730000
_diffrn_orient_matrix_UB_13      -0.0485871000
_diffrn_orient_matrix_UB_21      -0.1240716000
_diffrn_orient_matrix_UB_22      -0.0018195000
_diffrn_orient_matrix_UB_23      0.0286681000
_diffrn_orient_matrix_UB_31      0.0320092000
_diffrn_orient_matrix_UB_32      0.0279521000
_diffrn_orient_matrix_UB_33      0.0403374000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6059
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.051
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    15.739
_exptl_absorpt_correction_T_max  0.236
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
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    5.065
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.645
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.276
_refine_ls_extinction_coef       0.00181(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0253P)^2^+1.7876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1651
_reflns_number_total             1926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04343f2.cif
_cod_data_source_block           cj-b0506-102
_cod_depositor_comments          'Adding full bibliography for 7716181.cif.'
_cod_database_code               7716181
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Ba2Ga2F6(IO3)(PO4)
_shelx_estimated_absorpt_t_max   0.201
_shelx_estimated_absorpt_t_min   0.164
_olex2_refinement_description
;
;
_shelx_res_checksum              40515
_olex2_date_sample_data_collection 2022-05-19
_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 2.632
_oxdiff_exptl_absorpt_empirical_full_min 0.527