Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethylenediamine and non-coordinated benzoate
Qadir, Adnan M.; Kansiz, Sevgi; Rosair, Georgina M.; Dege, Necmi; Iskenderov, Turganbay S.; Acta Crystallographica Section E 76 (2020) 111–114; doi:10.1107/S2056989019016669

data_2243228
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of a copper(II) complex
 with ethylenediamine and non-coordinated benzoate
;
_journal_coeditor_code           LH5937
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              111
_journal_page_last               114
_journal_paper_doi               10.1107/S2056989019016669
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cu (C2 H8 N2)2 (H2 O)2] (C7 H4 N O4)2'
_chemical_formula_moiety         '2(C7 H4 N O4), C4 H20 Cu N4 O2'
_chemical_formula_sum            'C18 H28 Cu N6 O10'
_chemical_formula_weight         552.00
_chemical_name_systematic
;
Diaquabis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
bis(2-nitrobenzoate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.460(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.7742(16)
_cell_length_b                   20.8916(14)
_cell_length_c                   8.4254(5)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      31.976
_cell_measurement_theta_min      3.023
_cell_volume                     4704.2(5)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            44253
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.017
_diffrn_reflns_theta_min         1.237
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.856
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         13693
_refine_ls_number_restraints     1750
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0259P)^2^+37.9856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                11671
_reflns_number_total             13693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5937sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2243228
_cod_database_fobs_code          2243228
_shelx_estimated_absorpt_t_min   0.626
_shelx_estimated_absorpt_t_max   0.755
_shelx_hkl_checksum              95896
_shelx_res_checksum              8758