The first square-planar copper(II) 1:2 complex with differently coordinated 2-hydroxybenzaldehyde 4-allylthiosemicarbazone ligands
Bon, Vladimir V.; Acta Crystallographica Section C 66 (2010) m300–m302; doi:10.1107/S0108270110035754

data_2017826
_publ_section_title
;
 The first square-planar copper(II) 1:2 complex with differently
 coordinated 2-hydroxybenzaldehyde 4-allylthiosemicarbazone ligands
;
_journal_coeditor_code           GD3359
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m300
_journal_page_last               m302
_journal_paper_doi               10.1107/S0108270110035754
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu (C11 H11 N3 O S) (C11 H13 N3 O S)] , H2 O'
_chemical_formula_moiety         'C22 H24 Cu N6 O2 S2 , H2 O'
_chemical_formula_sum            'C22 H26 Cu N6 O3 S2'
_chemical_formula_weight         550.15
_chemical_melting_point          231
_chemical_name_systematic
;[(<i>E</i>)-4-Allyl-1-(2-oxidobenzylidene)thiosemicarbazidato-
\k^3^<i>O</i>,<i>N</i>^1^,<i>S</i>][(<i>Z</i>)-4-allyl-2-(2-
hydroxybenzylidene)thiosemicarbazide-\k<i>S</i>]copper(II) monohydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.458(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.763(3)
_cell_length_b                   8.5526(9)
_cell_length_c                   24.496(3)
_cell_measurement_reflns_used    5321
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.54
_cell_volume                     4832.1(10)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25072
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_correction_T_min  0.6058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.359
_refine_ls_abs_structure_details 'Flack (1983), 3047 Friedel pairs'
_refine_ls_abs_structure_Flack   0.464(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         8043
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+1.6385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                6716
_reflns_number_total             8043
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3359.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2017826
_cod_database_fobs_code          2017826