Ba<sub>2</sub>[FeF<sub>4</sub>(IO<sub>3</sub>)<sub>2</sub>]IO<sub>3</sub>: a promising nonlinear optical material achieved by chemical-tailoring-induced structure evolution.
Huang, Qian-Ming; Hu, Chun-Li; Yang, Bing-Ping; Fang, Zhi; Huang, Yu; Mao, Jiang-Gao; Chemical communications (Cambridge, England) 57 (2021) 11525–11528; doi:10.1039/d1cc04462a

data_7129136
_publ_section_title
;
 Ba<sub>2</sub>[FeF<sub>4</sub>(IO<sub>3</sub>)<sub>2</sub>]IO<sub>3</sub>:
 a promising nonlinear optical material achieved by
 chemical-tailoring-induced structure evolution.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11525
_journal_page_last               11528
_journal_paper_doi               10.1039/d1cc04462a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'Ba2 F4 Fe I3 O9'
_chemical_formula_sum            'Ba2 F4 Fe I3 O9'
_chemical_formula_weight         931.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7239(8)
_cell_length_b                   11.4384(8)
_cell_length_c                   7.4518(6)
_cell_measurement_reflns_used    3216
_cell_measurement_temperature    99.98(15)
_cell_measurement_theta_max      30.0680
_cell_measurement_theta_min      2.3750
_cell_volume                     1169.78(14)
_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      N~2~
_diffrn_ambient_temperature      99.98(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.921
_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     39.00 112.00   1.00    4.79    --   17.98 178.00-120.00   73
  2  \w    -68.00  83.00   1.00    4.79    --   17.98 -19.00 -30.00  151
  3  \w    -42.00  18.00   1.00    4.79    --  -18.60 -77.00 -90.00   60
;
_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      -0.0399599000
_diffrn_orient_matrix_UB_12      -0.0074799000
_diffrn_orient_matrix_UB_13      -0.0390334000
_diffrn_orient_matrix_UB_21      -0.0034143000
_diffrn_orient_matrix_UB_22      0.0949198000
_diffrn_orient_matrix_UB_23      -0.0026028000
_diffrn_orient_matrix_UB_31      0.0326164000
_diffrn_orient_matrix_UB_32      0.0008364000
_diffrn_orient_matrix_UB_33      -0.0480694000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7963
_diffrn_reflns_point_group_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.445
_diffrn_reflns_theta_min         2.318
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    15.893
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.815
_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    5.288
_exptl_crystal_description       plate
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.075
_refine_diff_density_max         2.034
_refine_diff_density_min         -2.831
_refine_diff_density_rms         0.467
_refine_ls_abs_structure_details
;
 Flack x determined using 885 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2846
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0776
_reflns_Friedel_coverage         0.617
_reflns_Friedel_fraction_full    0.772
_reflns_Friedel_fraction_max     0.655
_reflns_number_gt                2552
_reflns_number_total             2846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04462a2.cif
_cod_data_source_block           1206-12plate
_cod_depositor_comments
'Adding full bibliography for 7129135--7129136.cif.'
_cod_database_code               7129136
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Fe I O F Ba'
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(F4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of
0.0001 and sigma for terminal atoms of 0.0002
;
_shelx_res_checksum              77061
_shelx_hkl_checksum              87892
_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 3.585
_oxdiff_exptl_absorpt_empirical_full_min 0.382