Copper(II) perrhenate Cu(C3H7OH)2(ReO4)2: Synthesis from isopropanol and CuReO4, structure and properties
Mikhailova, D.; Engel, J.M.; Schmidt, M.; Tsirlin, A.A.; Ehrenberg, H.; Journal of Solid State Chemistry 232 (2015) 264–269; doi:10.1016/j.jssc.2015.08.042

data_1561698
_publ_section_title
;
 Copper(II) perrhenate Cu(C3H7OH)2(ReO4)2: Synthesis from isopropanol and
 CuReO4, structure and properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              264
_journal_page_last               269
_journal_paper_doi               10.1016/j.jssc.2015.08.042
_journal_volume                  232
_journal_year                    2015
_chemical_formula_moiety         'C6 H16 Cu O10 Re2'
_chemical_formula_sum            'C6 H16 Cu O10 Re2'
_chemical_formula_weight         684.145
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.005(3)
_cell_length_b                   7.833(2)
_cell_length_c                   19.180(5)
_cell_measurement_reflns_used    1366
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3118
_cell_measurement_theta_min      2.5872
_cell_volume                     1503.1(7)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
;
_computing_data_collection
;
Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
CrysAlis CCD, Oxford Diffraction Ltd.,
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
;
_computing_molecular_graphics
;
 Diamond 3.0b: Klaus Brandenburg, Crystal Impact GbR, Bonn, Germany;
;
_computing_publication_material
;
 SHELX,
 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2824
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
  1 omega    3.00   56.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -        0.6539  -75.0000    0.0000 53

  2 omega  -82.00  -29.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.3822   75.0000    0.0000 53

  3 omega  -37.00   17.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.3822   45.0000  240.0000 54

  4 omega  -72.00  -18.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.3822  -45.0000  240.0000 54

  5 omega   81.00  134.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7764   75.0000  120.0000 53

  6 omega   20.00   74.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7764   45.0000  120.0000 54

  7 omega   32.00   85.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7764  -75.0000  120.0000 53

  8 omega   28.00   81.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7764   75.0000  120.0000 53

  9 omega  -68.00  -15.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7764  -45.0000  240.0000 53

;
_diffrn_measurement_device_type
;
Goniometer KM4/Xcalibur, detector: Sapphire2 (large Be window)
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0075445843
_diffrn_orient_matrix_UB_12      0.0894993713
_diffrn_orient_matrix_UB_13      0.0038414960
_diffrn_orient_matrix_UB_21      0.0705484406
_diffrn_orient_matrix_UB_22      -0.0088658310
_diffrn_orient_matrix_UB_23      -0.0027804009
_diffrn_orient_matrix_UB_31      -0.0046841926
_diffrn_orient_matrix_UB_32      0.0101261543
_diffrn_orient_matrix_UB_33      -0.0366618382
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_sigmaI/netI    0.1353
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7115
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    17.506
_exptl_absorpt_correction_T_max  0.8335
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.0340
_exptl_crystal_size_mid          0.0290
_exptl_crystal_size_min          0.0108
_refine_diff_density_max         0.939
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0081P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0338
_refine_ls_wR_factor_ref         0.0429
_reflns_number_gt                795
_reflns_number_total             1510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-232-264.cif
_cod_data_source_block           hybrid
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1503.1(5)
_cod_database_code               1561698