Cd[B2(SO4)4] and H2[B2(SO4)4] – A phyllosilicate analogue borosulfate and its homeotypic heteropolyacid
Bruns, Jörn; Höppe, Henning A.; Hämmer, Matthias; Pasqualini, Leonard C.; Huppertz, Hubert; Sebastian, Sean; Dalton Transactions  (2022) –; doi:10.1039/D2DT02344J

data_7711224
_publ_section_title
;
 Cd[B2(SO4)4] and H2[B2(SO4)4] -- A phyllosilicate analogue borosulfate
 and its homeotypic heteropolyacid
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02344J
_journal_year                    2022
_chemical_formula_moiety         'C2 H8 Ag N2 O4 Re'
_chemical_formula_sum            'C2 H8 Ag N2 O4 Re'
_chemical_formula_weight         418.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2022-05-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-02 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                117.306(3)
_cell_angle_beta                 115.322(3)
_cell_angle_gamma                93.114(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4566(7)
_cell_length_b                   8.1260(6)
_cell_length_c                   8.1597(7)
_cell_measurement_reflns_used    7726
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      3.02
_cell_volume                     377.30(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9866
_diffrn_measured_fraction_theta_max 0.9866
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8593
_diffrn_reflns_theta_full        26.0666
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.583
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0739 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.8712.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.6806
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.5651
_refine_diff_density_min         -0.8434
_refine_diff_density_rms         0.1774
_refine_ls_d_res_high            0.8087
_refine_ls_d_res_low             6.8603
_refine_ls_goodness_of_fit_ref   1.0692
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0692
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+0.6927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0348
_refine_ls_wR_factor_ref         0.0350
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              8
_reflns_limit_k_min              -10
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1448
_reflns_number_total             1472
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt02344j2.cif
_cod_data_source_block           Ag[C2N2H4][ReO4]
_cod_database_code               7711224
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'