Crystal structure and Hirshfeld surface analysis of a copper(II) complex containing 2-nitrobenzoate and tetramethylethylenediamine ligands
Kansiz, Sevgi; Qadir, Adnan M.; Dege, Necmi; Yongxin, Li; Saif, Eiad; Acta Crystallographica Section E 77 (2021) 412–415; doi:10.1107/S2056989021002802

data_2243785
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of a copper(II) complex
 containing 2-nitrobenzoate and tetramethylethylenediamine ligands
;
_journal_coeditor_code           ZN2005
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              412
_journal_page_last               415
_journal_paper_doi               10.1107/S2056989021002802
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cu (C7 H4 N O4)2 (C6 H16 N2)]'
_chemical_formula_moiety         'C20 H24 Cu N4 O8'
_chemical_formula_sum            'C20 H24 Cu N4 O8'
_chemical_formula_weight         511.97
_chemical_name_systematic
Bis(2-nitrobenzoato-\k<i>O</i>)(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 98.3950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7286(3)
_cell_length_b                   7.4918(2)
_cell_length_c                   22.8967(6)
_cell_measurement_reflns_used    6607
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.6769
_cell_measurement_theta_min      3.1640
_cell_volume                     2160.04(10)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_publication_material
;
APEX3 (Bruker, 2017)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest withPhoton II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            23494
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.053
_diffrn_reflns_theta_min         3.164
_diffrn_source                   'Incoatec microfocus source'
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.633
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0258P)^2^+3.2488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                3573
_reflns_number_total             4737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2005sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243785
_cod_database_fobs_code          2243785
_shelx_estimated_absorpt_t_min   0.799
_shelx_estimated_absorpt_t_max   0.883
_shelx_hkl_checksum              22211
_shelx_res_checksum              78465