Polymorphism and optical, magnetic and thermal properties of the either phyllo- or inosilicate-analogous borosulfate Cu[B<sub>2</sub>(SO<sub>4</sub>)<sub>4</sub>].
Hämmer, Matthias; Pielnhofer, Florian; Janka, Oliver; Takahashi, Hirotaka; Gross, Peter; Pöttgen, Rainer; Höppe, Henning A; Dalton transactions (Cambridge, England : 2003) 51 (2022) 3104–3115; doi:10.1039/d1dt04090a

data_7709390
_publ_section_title
;
 Polymorphism and optical, magnetic and thermal properties of the either
 phyllo- or inosilicate-analogous borosulfate
 Cu[B<sub>2</sub>(SO<sub>4</sub>)<sub>4</sub>].
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3104
_journal_page_last               3115
_journal_paper_doi               10.1039/d1dt04090a
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'B2 Cu O16 S4'
_chemical_formula_sum            'B2 Cu O16 S4'
_chemical_formula_weight         469.40
_chemical_name_common            beta-Cupperborosulfate
_chemical_name_systematic        'beta-Copper(II) Borosulfate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.220(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.712(3)
_cell_length_b                   8.149(3)
_cell_length_c                   9.092(3)
_cell_measurement_reflns_used    3829
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      42.499
_cell_measurement_theta_min      2.979
_cell_volume                     532.6(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31258
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.499
_diffrn_reflns_theta_min         2.979
_exptl_absorpt_coefficient_mu    2.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of G\"ottingen, Germany.)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.927
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.7503
_exptl_transmission_factor_min   0.6364
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         3829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0268P)^2^+0.1674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3531
_reflns_number_total             3829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04090a5.cif
_cod_data_source_block           mo_MH362_1_0m
_cod_depositor_comments
'Adding full bibliography for 7709384--7709391.cif.'
_cod_original_cell_volume        532.7(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709390
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              59893
_shelx_hkl_checksum              19275