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_7129135
_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         'Ba F4 Fe I O3'
_chemical_formula_sum            'Ba F4 Fe I O3'
_chemical_formula_weight         444.09
_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             2020-12-08
_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                 110.158(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7066(13)
_cell_length_b                   7.5896(8)
_cell_length_c                   7.8261(8)
_cell_measurement_reflns_used    1196
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      29.5690
_cell_measurement_theta_min      3.8310
_cell_volume                     596.99(12)
_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      100.00(11)
_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 0.898
_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    -65.00  50.00   1.00    6.67    --   16.28 -38.00-120.00  115
  2  \w    -18.00  96.00   1.00    6.67    --   16.28  57.00  30.00  114
  3  \w    -16.00  11.00   1.00    6.67    --  -16.90 -77.00 150.00   27
;
_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      0.0047322000
_diffrn_orient_matrix_UB_12      -0.0375808000
_diffrn_orient_matrix_UB_13      -0.0805842000
_diffrn_orient_matrix_UB_21      -0.0048397000
_diffrn_orient_matrix_UB_22      0.0853103000
_diffrn_orient_matrix_UB_23      -0.0388099000
_diffrn_orient_matrix_UB_31      0.0702028000
_diffrn_orient_matrix_UB_32      0.0083274000
_diffrn_orient_matrix_UB_33      0.0359355000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3574
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.617
_diffrn_reflns_theta_min         2.026
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    14.187
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.811
_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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    4.941
_exptl_crystal_description       plate
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.728
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0261P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1245
_reflns_number_total             1508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04462a2.cif
_cod_data_source_block           feviolet
_cod_depositor_comments
'Adding full bibliography for 7129135--7129136.cif.'
_cod_database_code               7129135
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Ba Fe I O F'
_shelx_estimated_absorpt_t_max   0.601
_shelx_estimated_absorpt_t_min   0.343
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_olex2_refinement_description
;
;
_shelx_res_checksum              66143
_shelx_hkl_checksum              35600
_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 2.275
_oxdiff_exptl_absorpt_empirical_full_min 0.318