Synthesis and crystal structure of the dinuclear copper(II) Schiff base complex μ-hydroxido-μ-chlorido-bis{[bis(<i>trans</i>-2-nitrocinnamaldehyde)ethylenediamine]chloridocopper(II)} dichloromethane sesquisolvate
Barati, Kazem; Clegg, William; Habibi, Mohammad Hossein; Harrington, Ross W.; Lalegani, Arash; Montazerozohori, Morteza; Acta Crystallographica Section C 72 (2016) 239–242; doi:10.1107/S2053229616003144

data_2020427
_publ_section_title
;
 Synthesis and crystal structure of the dinuclear copper(II) Schiff base
 complex
 \m-hydroxido-\m-chlorido-bis{[bis(<i>trans</i>-2-nitrocinnamaldehyde)ethylenediamine]chloridocopper(II)}
 dichloromethane sesquisolvate
;
_journal_coeditor_code           FA3382
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              239
_journal_page_last               242
_journal_paper_doi               10.1107/S2053229616003144
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cu2 Cl3 (O H) (C20 H18 N4 O4)2],1.5C H2 Cl2'
_chemical_formula_moiety         'C40 H37 Cl3 Cu2 N8 O9,1.5(C H2 Cl2)'
_chemical_formula_sum            'C41.5 H40 Cl6 Cu2 N8 O9'
_chemical_formula_weight         1134.59
_chemical_name_systematic
;\m-Chlorido-\m-hydroxido-bis(chlorido{(1<i>E</i>,1'<i>E</i>,2<i>E</i>,2'<i>E</i>)-<i>N</i>,<i>N</i>'-(ethane-1,2-diyl)bis[3-(2-nitrophenyl)prop-2-en-1-imine]-\k^2^<i>N</i>,<i>N</i>'}copper(II)) dichloromethane
sesquisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.544(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.62(3)
_cell_length_b                   14.897(11)
_cell_length_c                   20.948(16)
_cell_measurement_reflns_used    7202
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.30
_cell_volume                     9824(14)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014  (Sheldrick, 2015) and local programs
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29716
_diffrn_reflns_theta_full        24.000
_diffrn_reflns_theta_max         24.000
_diffrn_reflns_theta_min         1.512
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4616
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.856
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         7672
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1276P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                4768
_reflns_number_total             7672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fa3382sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        9825(13)
_cod_database_code               2020427
_shelx_estimated_absorpt_t_min   0.675
_shelx_estimated_absorpt_t_max   0.705
_shelx_hkl_checksum              51249
_shelx_res_checksum              77833
_cod_database_fobs_code 2020427