Bis(3,5-dinitrobenzoato-κ<i>O</i>)bis(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')cadmium(II)
Ibragimov, Avazbek; IUCrData 5 (2020) x200843–; doi:10.1107/S2414314620008433

data_1558816
_publ_section_title
;
 Bis(3,5-dinitrobenzoato-\k<i>O</i>)bis(ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')cadmium(II)
;
_journal_coeditor_code           WM4132
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x200843
_journal_paper_doi               10.1107/S2414314620008433
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '[Cd (C7 H3 N2 O6)2 (C2 H8 N2)2)]'
_chemical_formula_moiety         'C18 H22 Cd N8 O12'
_chemical_formula_sum            'C18 H22 Cd N8 O12'
_chemical_formula_weight         654.83
_chemical_name_systematic
Bis(3,5-dinitrobenzoato-\k<i>O</i>)bis(ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')cadmium(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     Intrinsic-phasing
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                112.289(5)
_cell_angle_beta                 92.827(5)
_cell_angle_gamma                101.656(5)
_cell_formula_units_Z            1
_cell_length_a                   7.191(5)
_cell_length_b                   8.698(5)
_cell_length_c                   10.987(5)
_cell_measurement_reflns_used    3166
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      75.1240
_cell_measurement_theta_min      4.3670
_cell_volume                     616.7(6)
_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      291(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4512
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.828
_diffrn_reflns_theta_min         4.392
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       block
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.506
_refine_ls_extinction_coef       0.0032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2482
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0513P)^2^+0.2183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                2406
_reflns_number_total             2482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4132sup1.cif
_cod_data_source_block           I
_cod_database_code               1558816
_cod_database_fobs_code          1558816
_shelx_estimated_absorpt_t_min   0.278
_shelx_estimated_absorpt_t_max   0.368
_shelx_hkl_checksum              79460
_shelx_res_checksum              3313