(C3H5N2)3[Be2F7]: the first imidazolium fluoroberyllate with a non-centrosymmetric structure based on linear tetrahedral [Be2F7]3− anions
Charkin, Dmitri O.; Ivanov, Semen A.; Kireev, Vadim E.; Gosteva, Alevtina N.; Kompanchenko, Alena A.; Banaru, Alexander M.; Stefanovich, Sergey Yu.; Tananaev, Ivan G.; Aksenov, Sergey M.; CrystEngComm 27 (2025) 5184–5192; doi:10.1039/D5CE00292C

data_7250571
_publ_section_title
;
 (C3H5N2)3[Be2F7]: the first imidazolium fluoroberyllate with a
 non-centrosymmetric structure based on linear tetrahedral
 [Be2F7]3&#x2212; anions
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5184
_journal_page_last               5192
_journal_paper_doi               10.1039/D5CE00292C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C9 H15 Be2 F7 N6'
_chemical_formula_weight         358.3
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.5908(4)
_cell_length_b                   9.5908(4)
_cell_length_c                   15.7681(8)
_cell_measurement_reflns_used    4447
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      3.57
_cell_volume                     1256.09(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5655
_diffrn_reflns_theta_full        29.85
_diffrn_reflns_theta_max         31.27
_diffrn_reflns_theta_min         3.56
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.4209
_exptl_crystal_description       'Crystal of unknown shape'
_exptl_crystal_F_000             546
_refine_diff_density_max         0.06
_refine_diff_density_min         -0.07
_refine_ls_abs_structure_details '  302 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.31
_refine_ls_goodness_of_fit_ref   1.28
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    4
_refine_ls_number_parameters     44
_refine_ls_number_reflns         747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.0252
_refine_ls_shift/su_mean         0.0064
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0220
_refine_ls_wR_factor_ref         0.0223
_reflns_number_gt                693
_reflns_number_total             747
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5ce00292c1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7250571.cif.
;
_cod_original_sg_symbol_Hall     'R 3;2"'
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               7250571