Unusual molecular complexes of antimony fluoride dimers with Acetonitrile and Pyridine: structures and bonding
Davydova, Elena I.; Virovets, Alexander Viktorovich; Presypkina, Eugenia V.; Pomogaeva, Anna Vladimirovna; Lisovenko, Anna S.; Timoshkin, Alexey Y.; Dalton Transactions  (2021) –; doi:10.1039/D1DT02412D

data_7708075
_publ_section_title
;
 Unusual molecular complexes of antimony fluoride dimers with Acetonitrile
 and Pyridine: structures and bonding
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02412D
_journal_year                    2021
_chemical_formula_moiety         'C2 H3 F10 N Sb2'
_chemical_formula_sum            'C2 H3 F10 N Sb2'
_chemical_formula_weight         474.55
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-29 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.605(4)
_cell_angle_beta                 114.993(6)
_cell_angle_gamma                91.614(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7664(5)
_cell_length_b                   8.2163(4)
_cell_length_c                   8.6861(5)
_cell_measurement_reflns_used    1078
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      65.5670
_cell_measurement_theta_min      17.2480
_cell_volume                     502.01(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3077
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.034
_diffrn_reflns_theta_max         66.034
_diffrn_reflns_theta_min         5.388
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    43.957
_exptl_absorpt_correction_T_max  0.339
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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_density_diffrn    3.139
_exptl_crystal_description       'truncated prism'
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.768
_refine_diff_density_min         -2.310
_refine_diff_density_rms         0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0772
_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^)+(0.1705P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2414
_reflns_number_total             3077
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by -179.9979\% 
 around [-0.03 1.00 -0.01] (reciprocal) or [-0.00 1.00 0.00] (direct)
;
_cod_data_source_file            d1dt02412d2.cif
_cod_data_source_block           1ayt88
_cod_original_cell_volume        502.01(5)
_cod_database_code               7708075
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.073
_shelx_estimated_absorpt_t_max   0.237
_oxdiff_twin_items               2
_oxdiff_twin_integration_method  simultaneous
_shelx_res_checksum              76605