Crystal structure and Hirshfeld surface analysis of the orthorhombic polymorph of a Zn^II^ complex with 3,5-dinitrobenzoic acid and ethylenediamine
Ibragimov, Avazbek; Ashurov, Jamshid; Dusmatov, Aziz; Ibragimov, Aziz; Acta Crystallographica Section E 76 (2020) 1113–1116; doi:10.1107/S2056989020007938

data_2243443
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of the orthorhombic
 polymorph of a Zn^II^ complex with 3,5-dinitrobenzoic acid and
 ethylenediamine
;
_journal_coeditor_code           YK2132
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1113
_journal_page_last               1116
_journal_paper_doi               10.1107/S2056989020007938
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Zn (C7 H3 N2 O6)2 (C2 H8 N2)]'
_chemical_formula_moiety         'C16 H14 N6 O12 Zn'
_chemical_formula_sum            'C16 H14 N6 O12 Zn'
_chemical_formula_weight         547.70
_chemical_name_systematic
;
Bis(3,5-dinitrobenzoato)(ethane-1,2-diamine)zinc(II)
;
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.26799(6)
_cell_length_b                   18.26557(10)
_cell_length_c                   21.67365(12)
_cell_measurement_reflns_used    19707
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      75.9830
_cell_measurement_theta_min      4.3200
_cell_volume                     4064.91(4)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
MERCURY (Macrae et al., 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26085
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.038
_diffrn_reflns_theta_min         4.079
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.521
_refine_ls_extinction_coef       0.00077(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2018)
;
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4214
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+1.5574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                4070
_reflns_number_total             4214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2132sup1.cif
_cod_data_source_block           I
_cod_database_code               2243443
_cod_database_fobs_code          2243443
_shelx_estimated_absorpt_t_min   0.427
_shelx_estimated_absorpt_t_max   0.667
_shelx_hkl_checksum              28138
_shelx_res_checksum              74075