#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:11:27 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/93/7709389.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709389
loop_
_publ_author_name
'Hämmer, Matthias'
'Pielnhofer, Florian'
'Janka, Oliver'
'Takahashi, Hirotaka'
'Gross, Peter'
'Pöttgen, Rainer'
'Höppe, Henning A'
_publ_section_title
;
 Polymorphism and optical, magnetic and thermal properties of the either
 phyllo- or inosilicate-analogous borosulfate
 Cu[B₂(SO₄)₄].
;
_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         'Cu O7 S2'
_chemical_formula_sum            'Cu O7 S2'
_chemical_formula_weight         239.66
_chemical_name_common            Cupperdisulfate
_chemical_name_systematic        'Copper(II) Disulfate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.763(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6341(4)
_cell_length_b                   8.7302(5)
_cell_length_c                   9.0555(8)
_cell_measurement_reflns_used    1117
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      34.978
_cell_measurement_theta_min      3.942
_cell_volume                     507.15(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0370
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7880
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.978
_diffrn_reflns_theta_min         3.942
_exptl_absorpt_coefficient_mu    5.104
_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 Göttingen, Germany.)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.139
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.7497
_exptl_transmission_factor_min   0.6295
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0236P)²+0.5936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1028
_reflns_number_total             1117
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04090a8.cif
_cod_data_source_block           mo_MH622_1_1
_cod_depositor_comments
'Adding full bibliography for 7709384--7709391.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7709389
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.7500 0.2500 0.5000 0.00871(6) Uani 1 2 d S . P . .
S1 S 0.67137(4) 0.10163(3) 0.18602(3) 0.00814(6) Uani 1 1 d . . . . .
O1 O 0.81856(14) 0.16069(11) 0.32185(11) 0.01117(16) Uani 1 1 d . . . . .
O2 O 0.5000 0.00598(14) 0.2500 0.0105(2) Uani 1 2 d S T P . .
O3 O 0.55482(15) 0.22392(11) 0.09276(12) 0.01286(17) Uani 1 1 d . . . . .
O4 O 0.75838(15) -0.00981(11) 0.10642(12) 0.01457(18) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.0 . 7_656 ?
O1 Cu1 O3 88.21(4) . 8_556 ?
O1 Cu1 O3 91.79(4) 7_656 8_556 ?
O1 Cu1 O3 91.79(4) . 2_655 ?
O1 Cu1 O3 88.21(4) 7_656 2_655 ?
O3 Cu1 O3 180.0 8_556 2_655 ?
O1 Cu1 O4 89.79(4) . 6_556 ?
O1 Cu1 O4 90.21(4) 7_656 6_556 ?
O3 Cu1 O4 90.80(4) 8_556 6_556 ?
O3 Cu1 O4 89.20(4) 2_655 6_556 ?
O1 Cu1 O4 90.21(4) . 4_655 ?
O1 Cu1 O4 89.79(4) 7_656 4_655 ?
O3 Cu1 O4 89.20(4) 8_556 4_655 ?
O3 Cu1 O4 90.80(4) 2_655 4_655 ?
O4 Cu1 O4 180.0 6_556 4_655 ?
O4 S1 O3 115.67(7) . . ?
O4 S1 O1 113.58(6) . . ?
O3 S1 O1 111.91(6) . . ?
O4 S1 O2 103.89(6) . . ?
O3 S1 O2 105.45(5) . . ?
O1 S1 O2 105.03(4) . . ?
S1 O1 Cu1 126.42(6) . . ?
S1 O2 S1 118.42(8) . 2_655 ?
S1 O3 Cu1 131.27(6) . 2_655 ?
S1 O4 Cu1 150.22(6) . 4_645 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9472(9) . ?
Cu1 O1 1.9472(9) 7_656 ?
Cu1 O3 1.9952(10) 8_556 ?
Cu1 O3 1.9952(10) 2_655 ?
Cu1 O4 2.3025(10) 6_556 ?
Cu1 O4 2.3025(10) 4_655 ?
S1 O4 1.4182(10) . ?
S1 O3 1.4553(10) . ?
S1 O1 1.4561(10) . ?
S1 O2 1.6314(7) . ?
O2 S1 1.6314(7) 2_655 ?
O3 Cu1 1.9952(10) 2_655 ?
O4 Cu1 2.3025(10) 4_645 ?
