[<i>N</i>-(2-Hydroxyethyl)ethylenediamine-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]-<i>cis</i>-bis(isothiocyanato-κ<i>N</i>)copper(II)
Pas̨aoǧlu, Hümeyra; Karadaǧ, Ahmet; Tezcan, Fatma; Büyükgüngör, Orhan; Acta Crystallographica Section C 61 (2005) m93–m94; doi:10.1107/S0108270104033803

data_2014639
_publ_section_title
'[<i>N</i>-(2-Hydroxyethyl)ethylenediamine-\k^3^<i>N</i>,<i>N</i>',<i>O</i>]-<i>cis</i>-bis(isothiocyanato-\k<i>N</i>)copper(II)'
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m93
_journal_page_last               m94
_journal_paper_doi               10.1107/S0108270104033803
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C4 H12 N2 O ) (CNS)2 ]'
_chemical_formula_moiety         'C6 H12 Cu1 N4 O1 S2'
_chemical_formula_sum            'C6 H12 Cu N4 O S2'
_chemical_formula_weight         283.86
_chemical_name_systematic
;
 [N-(2-hydroxyethyl)ethylendiamine-\k^3^N,N',O]
 cis-bis(isothiocyanato-\kN)copper(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 95.076(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.312(5)
_cell_length_b                   14.774(5)
_cell_length_c                   10.902(5)
_cell_measurement_reflns_used    10025
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.75
_cell_volume                     1173.1(10)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\w scans'
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7769
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.193
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.271
_refine_ls_abs_structure_details 'Flack (1983), 1074 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.014(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2231
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0234P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                1795
_reflns_number_total             2231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1084.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C6 H12 Cu1 N4 O1 S2'
_cod_database_code               2014639
_cod_database_fobs_code          2014639