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_7709388
_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_structural     'Cu B2 (SO4)4'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 111.1321(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.72629(12)
_cell_length_b                   8.13137(12)
_cell_length_c                   9.06641(10)
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      2.5
_cell_volume                     531.295(13)
_computing_structure_refinement  'TOPAS 5'
_computing_structure_solution    model
_diffrn_ambient_temperature      300(2)
_diffrn_detector_type            '1D LynxEye detector'
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_exptl_crystal_density_diffrn    2.934
_exptl_crystal_description       powder
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        80
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        3989
_pd_meas_scan_method             step
_pd_proc_ls_background_function  Chebychev
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_prof_R_factor        0.0052
_pd_proc_ls_prof_wR_factor       0.0082
_pd_proc_number_of_points        3989
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.82
_refine_ls_number_parameters     64
_refine_ls_R_I_factor            0.0042
_refine_ls_shift/su_max          0.001
_cod_data_source_file            d1dt04090a4.cif
_cod_data_source_block           beta-Cu(B2(SO4)4)
_cod_depositor_comments
'Adding full bibliography for 7709384--7709391.cif.'
_cod_original_cell_volume        531.296(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709388