(C<sub>7</sub>H<sub>3</sub>NO<sub>4</sub>)<sub>2</sub>Sb<sub>2</sub>F<sub>2</sub>·2H<sub>2</sub>O: a pyridine-based compound shows large optical anisotropy.
Shen, Yaoguo; Xiong, Jiajia; Yang, Yiman; Tang, Zhifeng; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8420–8424; doi:10.1039/d5dt00698h

data_7718622
_publ_section_title
;
 (C<sub>7</sub>H<sub>3</sub>NO<sub>4</sub>)<sub>2</sub>Sb<sub>2</sub>F<sub>2</sub>&#xb7;2H<sub>2</sub>O:
 a pyridine-based compound shows large optical anisotropy.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8420
_journal_page_last               8424
_journal_paper_doi               10.1039/d5dt00698h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(C7 H5 F N O5 Sb)'
_chemical_formula_sum            'C14 H10 F2 N2 O10 Sb2'
_chemical_formula_weight         647.74
_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_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-10-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-03-09 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.674(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6106(5)
_cell_length_b                   22.0552(11)
_cell_length_c                   10.2958(5)
_cell_measurement_reflns_used    5666
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7960
_cell_measurement_theta_min      1.8430
_cell_volume                     1852.33(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.948
_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     58.00  93.00   0.50    3.02    --   16.00  82.00  30.00   70
  2  \w    -15.00  48.00   0.50    3.02    --   16.00  61.00-120.00  126
  3  \w     -9.00 105.00   0.50    3.02    --   16.00  77.00 120.00  228
  4  \w    -63.00  47.00   0.50    3.02    --   16.00 -61.00-120.00  220
  5  \w    -16.00  45.00   0.50    3.02    --   16.00  82.00  30.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Pro II AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0128907000
_diffrn_orient_matrix_UB_12      -0.0305873000
_diffrn_orient_matrix_UB_13      -0.0151412000
_diffrn_orient_matrix_UB_21      -0.0029439000
_diffrn_orient_matrix_UB_22      0.0085799000
_diffrn_orient_matrix_UB_23      -0.0671616000
_diffrn_orient_matrix_UB_31      0.0859287000
_diffrn_orient_matrix_UB_32      0.0049271000
_diffrn_orient_matrix_UB_33      0.0234791000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9033
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.879
_diffrn_reflns_theta_min         1.847
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.323
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.00224(10)
_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   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3774
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0226P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3343
_reflns_number_total             3774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00698h2.cif
_cod_data_source_block           xjj_2bd_auto
_cod_depositor_comments          'Adding full bibliography for 7718622.cif.'
_cod_database_code               7718622
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Sb F'
_diffrn_oxdiff_digest_frames
;
01e50f9dc481a8eea70cd71cb82640c61f000250965
;
_diffrn_oxdiff_digest_hkl
;
01614f1a4fb0e02a593e4f831665105e4a3709
;
_reflns_odcompleteness_completeness 98.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 O8-H8A = O8-H8B
 0.85 with sigma of 0.02
 H5A-H5B
 1.34 with sigma of 0.04
 H8A-H8B
 1.34 with sigma of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12)
;
_shelx_res_checksum              40369
_shelx_hkl_checksum              28906
_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 1.226
_oxdiff_exptl_absorpt_empirical_full_min 0.832