{<i>N</i>,<i>N</i>'-Bis[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''}bis(trifluoromethanesulfanato-κ<i>O</i>)copper(II)
Coles, Simon J.; Sengul, Abdurrahman; Kurt, Ozgur; Altin, Safinaz; Acta Crystallographica Section E 64 (2008) m1435–; doi:10.1107/S1600536808033151

data_2219760
_publ_section_title
{<i>N</i>,<i>N</i>'-Bis[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''}bis(trifluoromethanesulfanato-\k<i>O</i>)copper(II)
_journal_coeditor_code           BG2203
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1435
_journal_paper_doi               10.1107/S1600536808033151
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C F3 S O3)2 (C16 H18 N4)]'
_chemical_formula_moiety         'C18 H18 Cu F6 N4 O6 S2'
_chemical_formula_sum            'C18 H18 Cu F6 N4 O6 S2'
_chemical_formula_weight         628.02
_chemical_name_systematic
;
{<i>N</i>,<i>N</i>'-Bis[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-
\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''}bis(trifluoromethanesulfanato-
\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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.961(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2228(4)
_cell_length_b                   25.5574(13)
_cell_length_c                   9.8189(5)
_cell_measurement_reflns_used    26348
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2305.75(19)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18769
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.642
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+4.934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                4062
_reflns_number_total             5052
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2203.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219760
_cod_database_fobs_code          2219760