Diaquabis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')copper(II) 2,2'-dithiodinicotinate sesquihydrate
Yazicilar, Turan Kaya; Demir, Serkan; Uçar, Ibrahim; Kazak, Canan; Acta Crystallographica Section E 65 (2009) m797–m798; doi:10.1107/S1600536809022612

data_2222334
_publ_section_title
;
 Diaquabis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
 2,2'-dithiodinicotinate sesquihydrate
;
_journal_coeditor_code           HG2515
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m797
_journal_page_last               m798
_journal_paper_doi               10.1107/S1600536809022612
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C2 H8 N2)2] (C12 H6 N2 O4 S2), 1.5H2 O'
_chemical_formula_moiety
'C4 H20 Cu N4 O2 2+, C12 H6 N2 O4 S2 2-, 1.5(H2 O)'
_chemical_formula_sum            'C16 H28 Cu N6 O7.5 S2'
_chemical_formula_weight         552.135
_chemical_name_systematic
;
Diaquabis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
2,2'-dithiodinicotinate sesquihydrate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.800(8)
_cell_angle_beta                 101.703(8)
_cell_angle_gamma                93.493(8)
_cell_formula_units_Z            2
_cell_length_a                   8.8302(9)
_cell_length_b                   11.5975(11)
_cell_length_c                   11.7132(11)
_cell_measurement_reflns_used    12659
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      1.77
_cell_volume                     1164.5(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17957
_diffrn_reflns_theta_full        26.81
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         1.79
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5397
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             574.0
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4964
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0343
_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^)+(0.052P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                4034
_reflns_number_total             4964
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2515.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2222334
_cod_database_fobs_code          2222334