Di-μ-chlorido-bis{aquachlorido[2,2'-thiobis(pyridine <i>N</i>-oxide)-κ<i>O</i>]copper(II)}
Seidel, Rüdiger W.; Oppel, Iris M.; Acta Crystallographica Section E 65 (2009) m460–; doi:10.1107/S1600536809011076

data_2221333
_publ_section_title
;
 Di-\m-chlorido-bis{aquachlorido[2,2'-thiobis(pyridine
 <i>N</i>-oxide)-\k<i>O</i>]copper(II)}
;
_journal_coeditor_code           DN2439
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m460
_journal_paper_doi               10.1107/S1600536809011076
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 Cl4 (C10 H8 N2 O2 S)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H20 Cl4 Cu2 N4 O6 S2'
_chemical_formula_sum            'C20 H20 Cl4 Cu2 N4 O6 S2'
_chemical_formula_weight         745.40
_chemical_name_systematic
;
Di-\m-chlorido-bis{aquachlorido[2,2'-thiobis(pyridine
<i>N</i>-oxide)-\k<i>O</i>]copper(II)}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and IUCr-template'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.516(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7552(18)
_cell_length_b                   11.430(3)
_cell_length_c                   17.375(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      17.99
_cell_measurement_theta_min      5.12
_cell_volume                     1335.3(6)
_computing_cell_refinement       'XSCANS (Bruker, 1999)'
_computing_data_collection       'XSCANS (Bruker, 1999)'
_computing_data_reduction        'XSCANS (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3316
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.194
_exptl_absorpt_correction_T_max  0.6625
_exptl_absorpt_correction_T_min  0.5291
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(ABSPsiScan in PLATON; Spek, 2009)'
_exptl_crystal_colour            dark-yellow
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2349
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                1736
_reflns_number_total             2349
_reflns_threshold_expression     I>2(I)
_cod_data_source_file            dn2439.cif
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        1335.4(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221333
_cod_database_fobs_code          2221333