Diisothiocyanato[di(2-pyridyl)methanediol]copper(II) bis(dimethyl sulfoxide), [Cu(NCS)~2~(dpydiol)]·2DMSO
Breneman, Gary L.; Aubol, Sheryl L.; Parker, O. Jerry; Acta Crystallographica Section E 57 (2001) m288–m290; doi:10.1107/S1600536801008534

data_2200517
_publ_section_title
;
 Diisothiocyanato[di(2-pyridyl)methanediol]copper(II) bis(dimethyl
 sulfoxide), [Cu(NCS)~2~(dpydiol)]&#x00B7;2DMSO
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m288
_journal_page_last               m290
_journal_paper_doi               10.1107/S1600536801008534
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C17 H16 Cu N4 O4 S4'
_chemical_formula_structural     'Cu(C11 H10 O2 N2)(N C S)2 2(C2 H6 S O)'
_chemical_formula_sum            'C17 H16 Cu N4 O4 S4'
_chemical_formula_weight         532.123
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                104.99(2)
_cell_angle_beta                 93.03(3)
_cell_angle_gamma                103.46(2)
_cell_formula_units_Z            2
_cell_length_a                   9.317(4)
_cell_length_b                   10.713(5)
_cell_length_c                   12.797(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      20.03
_cell_volume                     1191.2(10)
_computing_cell_refinement
;
CAD4 Version 5.0 (Schagen et al. 1989)
;
_computing_data_collection
;
CAD4 Version 5.0 (Schagen et al. 1989)
;
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL/PC (Siemens, 1990)'
_diffrn_measured_fraction_theta_full .958
_diffrn_measured_fraction_theta_max .953
_diffrn_measurement_device       'Enraf Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0186
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3354
_diffrn_reflns_theta_max         23.07
_diffrn_standards_decay_%        3.8
_diffrn_standards_interval_time  167
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.30
_exptl_absorpt_correction_T_max  .677
_exptl_absorpt_correction_T_min  .613
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'MolEN (Fair,1990)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         1.01
_refine_diff_density_min         -.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3185
_refine_ls_R_factor_gt           .0566
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/(\s^2^(Fo^2^)+(0.1156P)^2^+0.9807) where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .152
_reflns_number_gt                3090
_reflns_number_total             3185
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om6029.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' 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 'none' 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 
;
_cod_original_cell_volume        1191.0(10)
_cod_database_code               2200517