Crystal structure of bis{(<i>Z</i>)-(benzylamino)[(5<i>Z</i>)-2-(benzylimino-κ<i>N</i>)-5-(2-methoxy-2-oxoethylidene)-4-oxothiolan-3-ylidene]methanethiolato-κ<i>S</i>}copper(II)
Obydennov, Konstantin; Khamidullina, Liliya; Slepukhin, Pavel; Morzherin, Yury; Acta Crystallographica Section E 71 (2015) m93–m94; doi:10.1107/S2056989015005022

data_2240506
_publ_section_title
;
 Crystal structure of
 bis{(<i>Z</i>)-(benzylamino)[(5<i>Z</i>)-2-(benzylimino-\k<i>N</i>)-5-(2-methoxy-2-oxoethylidene)-4-oxothiolan-3-ylidene]methanethiolato-\k<i>S</i>}copper(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m93
_journal_page_last               m94
_journal_paper_doi               10.1107/S2056989015005022
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C22 H19 N2 O3 S2)2]'
_chemical_formula_moiety         'C44 H38 Cu N4 O6 S4'
_chemical_formula_sum            'C44 H38 Cu N4 O6 S4'
_chemical_formula_weight         910.56
_chemical_melting_point_gt       448
_chemical_melting_point_lt       450
_chemical_name_systematic
Bis{(<i>Z</i>)-(benzylamino)[(5<i>Z</i>)-2-(benzylimino-\k<i>N</i>)-5-(2-methoxy-2-oxoethylidene)-4-oxothiolan-3-ylidene]methanethiolato-\k<i>S</i>}copper(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           Olex2
_cell_angle_alpha                104.846(4)
_cell_angle_beta                 91.038(4)
_cell_angle_gamma                109.119(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7595(6)
_cell_length_b                   11.6318(5)
_cell_length_c                   18.8162(8)
_cell_measurement_reflns_used    4392
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.9280
_cell_measurement_theta_min      2.1590
_cell_volume                     2137.26(19)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2011)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 15.9555
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.8669
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20682
_diffrn_reflns_theta_full        28.2205
_diffrn_reflns_theta_max         30.7812
_diffrn_reflns_theta_min         1.9288
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            brown--green
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         11592
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0657P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                5788
_reflns_number_total             11592
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lr2133sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2137.25(18)
_cod_database_code               2240506
_cod_database_fobs_code          2240506