#------------------------------------------------------------------------------
#$Date: 2022-01-01 07:07:36 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271674 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/58/1565852.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1565852
loop_
_publ_author_name
'Novelli, Giulia'
'Kamenev, Konstantin V.'
'Maynard-Casely, Helen E.'
'Parsons, Simon'
'McIntyre, Garry J.'
_publ_section_title
;
 Use of a miniature diamond-anvil cell in a joint X-ray and neutron
 high-pressure study on copper sulfate pentahydrate
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              73
_journal_page_last               85
_journal_paper_doi               10.1107/S2052252521010708
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'Cu H8 O8 S, H2 O'
_chemical_formula_sum            'Cu H10 O9 S'
_chemical_formula_weight         249.69
_chemical_name_common            'blue vitriol'
_chemical_name_systematic        'copper(II) sulfate pentahydrate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2020-12-12
_cell_angle_alpha                77.308
_cell_angle_beta                 82.353
_cell_angle_gamma                72.640
_cell_formula_units_Z            2
_cell_length_a                   5.9523
_cell_length_b                   6.1001
_cell_length_c                   10.6470
_cell_measurement_reflns_used    2094
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     359.016
_computing_structure_refinement  'TOPAS-Academic version 6 (Coelho, 2018)'
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1522
_refine_ls_number_restraints     0
_refine_ls_wR_factor_ref         0.1585
_oxford_refine_ls_r_factor_ref   0.1112
_cod_data_source_file            fs5200.cif
_cod_data_source_block           Xcuso4h2o_jointR_0.71GPa
_cod_original_cell_volume        359.02
_cod_database_code               1565852
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cu1 Cu 1 0.5 1 0.5 1 0
Cu2 Cu 1 0.5 0.5 1 1 0
S1 S 2 0.1256(6) 0.9860(5) 0.78653(14) 1 0
O1 O 2 0.3468(9) 0.8144(8) 0.4265(4) 1 0
O2 O 2 0.6506(8) 0.7097(7) 0.6178(3) 1 0
O3 O 2 0.1711(13) 1.0923(10) 0.6513(4) 1 0
O4 O 2 0.136(3) 1.1416(19) 0.8728(10) 1 0
O5 O 2 -0.1166(16) 0.954(3) 0.8024(11) 1 0
O6 O 2 0.2961(14) 0.7537(10) 0.8179(6) 1 0
O7 O 2 0.7965(8) 0.5326(8) 0.9062(4) 1 0
O8 O 2 0.5189(9) 0.2431(8) 0.9158(4) 1 0
O9 O 2 1.1308(8) 0.5659(8) 0.6230(4) 1 0
H11 H 2 0.257(4) 0.893(4) 0.362(2) 1 0
H12 H 2 0.284(4) 0.727(4) 0.482(3) 1 0
H21 H 2 0.581(3) 0.695(3) 0.691(3) 1 0
H22 H 2 0.804(6) 0.671(3) 0.6220(19) 1 0
H71 H 2 0.915(5) 0.410(5) 0.8956(13) 1 0
H72 H 2 0.835(4) 0.664(5) 0.8796(16) 1 0
H81 H 2 0.405(5) 0.202(3) 0.9003(13) 1 0
H82 H 2 0.653(5) 0.151(4) 0.8861(17) 1 0
H91 H 2 1.169(4) 0.411(6) 0.6308(11) 1 0
H92 H 2 1.195(4) 0.588(3) 0.687(3) 1 0
