Tetrakis(dimethyl sulfoxide-<i>O</i>)copper(II) Bis(perchlorate)
Blake, A. J.; Grimditch, R. S.; Parsons, S.; Schröder, M.; Acta Crystallographica Section C 52 (1996) 514–516; doi:10.1107/S0108270195013795

data_2004636
_publ_section_title
;
 Tetrakis(dimethyl sulfoxide-<i>O</i>)copper(II) Bis(perchlorate)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              514
_journal_page_last               516
_journal_paper_doi               10.1107/S0108270195013795
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C2 H6 O S)4] , 2Cl O4 '
_chemical_formula_moiety         'C8 H24 Cu O4 S4 2+, 2Cl O4 -'
_chemical_formula_sum            'C8 H24 Cl2 Cu O12 S4'
_chemical_formula_weight         574.95
_chemical_name_systematic
;
 Tetrakis(dimethylsulphoxide-\k-O)copper(II) bis(perchlorate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.065(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.280(3)
_cell_length_b                   10.426(2)
_cell_length_c                   16.112(4)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    240.0(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     2223.1(9)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1992)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240.0(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method
;
\w-\q scans with \w scan width (1.0 + 0.35 tan\q)\%
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  n.a.
_diffrn_reflns_av_sigmaI/netI    0.1406
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3495
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Column
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.977
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment
;
Placed in calculated positions and thereafter allowed to ride on their
parent C atoms with U~iso~(H) = 1.5U~eq~(C).
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_obs          0.0649
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1349
_refine_ls_wR_factor_obs         0.1060
_reflns_number_observed          1649
_reflns_number_total             3257
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1069.cif
_cod_data_source_block           bun3cu
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0418P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2223.1(8)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2004636