Crystal structure of (<i>N</i>,<i>N</i>'-ethylenebis{3-[2-(3-nitrophenyl)hydrazin-1-ylidene]-4-oxopentan-2-iminato})copper(II)‒3-[2-(3-nitrophenyl)hydrazin-1-ylidene]pentane-2,4-dione (1/1)
Marten, Jan; Seichter, Wilhelm; Weber, Edwin; Acta Crystallographica Section E 75 (2019) 834–837; doi:10.1107/S2056989019005838

data_2242950
_publ_section_title
;
 Crystal structure of
 (<i>N</i>,<i>N</i>'-ethylenebis{3-[2-(3-nitrophenyl)hydrazin-1-ylidene]-4-oxopentan-2-iminato})copper(II)--3-[2-(3-nitrophenyl)hydrazin-1-ylidene]pentane-2,4-dione
 (1/1)
;
_journal_coeditor_code           YK2120
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              834
_journal_page_last               837
_journal_paper_doi               10.1107/S2056989019005838
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu (C24 H24 N8 O6)], C11 H11 N3 O4'
_chemical_formula_moiety         'C35 H35 Cu N11 O10'
_chemical_formula_sum            'C35 H35 Cu N11 O10'
_chemical_formula_weight         833.28
_chemical_name_systematic
'(<i>N</i>,<i>N</i>'-Ethylenebis{3-[2-(3-nitrophenyl)hydrazin-1-ylidene]-4-oxopentan-2-iminato})copper(II)--3-[2-(3-nitrophenyl)hydrazine-1-ylidene]pentane-2,4-dione (1/1)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5820(5)
_cell_length_b                   20.0517(7)
_cell_length_c                   23.3082(8)
_cell_measurement_reflns_used    8051
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.18
_cell_volume                     7282.5(4)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            86372
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.249
_diffrn_reflns_theta_min         2.182
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_correction_T_min  0.7120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       plate
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.675
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9862
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+0.2354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                6112
_reflns_number_total             9862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2120sup1.cif
_cod_data_source_block           I
_cod_database_code               2242950
_shelx_estimated_absorpt_t_min   0.712
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              64035
_shelx_res_checksum              1233
_cod_database_fobs_code 2242950