When sulfate, selenate, and fluoroberyllate are not isostructural analogs: the case of Cd[BeF4]·4H2O and (C2H8N2)[Cd(H2O)6][BeF4]2
Charkin, D. O.; Kireev, V. E.; Banaru, A. M.; Kompanchenko, A. A.; Tananaev, I. G.; Aksenov, S. M.; CrystEngComm 27 (2025) 6926–6933; doi:10.1039/D5CE00696A

data_7251344
_publ_section_title
;
 When sulfate, selenate, and fluoroberyllate are not isostructural
 analogs: the case of Cd[BeF4]&#x00B7;4H2O and (C2H8N2)[Cd(H2O)6][BeF4]2
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              6926
_journal_page_last               6933
_journal_paper_doi               10.1039/D5CE00696A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C2 H22 Be2 Cd F8 N2 O6'
_chemical_formula_weight         452.6
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2025-07-11 deposited with the CCDC.	2025-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.710(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2702(3)
_cell_length_b                   7.0248(3)
_cell_length_c                   13.1620(4)
_cell_measurement_reflns_used    5029
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      3.95
_cell_volume                     748.75(5)
_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 0.83
_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  0.026
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7992
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         31.24
_diffrn_reflns_theta_min         3.3
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.839
_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    2.0076
_exptl_crystal_description       'Crystals of unknown shape'
_exptl_crystal_F_000             448
_refine_diff_density_max         1.29
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.53
_refine_ls_goodness_of_fit_ref   1.40
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    44
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.0386
_refine_ls_shift/su_mean         0.0067
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0009F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                1312
_reflns_number_total             1755
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5ce00696a2.cif
_cod_data_source_block           I_CCDC1
_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/current/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 
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C2 H22 Be2 Cd1 F8 N2 O6'
_cod_database_code               7251344