trans-Dichloridobis(secnidazole-κN 3)copper(II)
Angel-Nieto, Ismael; Arroyo-Carmona, Rosa Elena; Pérez-Benítez, Aarón; Aguirre-Hernández, Gerardo; Bernès, Sylvain; IUCrData 9 (2024) x240376–; doi:10.1107/S2414314624003766

data_1571673
_publ_section_title
;
 trans-Dichloridobis(secnidazole-\kN 3)copper(II)
;
_journal_coeditor_code           BX4028
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x240376
_journal_paper_doi               10.1107/S2414314624003766
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Cu Cl2 (C7 H11 N3 O3)2]'
_chemical_formula_moiety         'C14 H22 Cl2 Cu N6 O6'
_chemical_formula_sum            'C14 H22 Cl2 Cu N6 O6'
_chemical_formula_weight         504.81
_chemical_name_systematic
;
<i>trans</i>-Dichloridobis(secnidazole-\k<i>N</i>^3^)copper(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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                78.092(4)
_cell_angle_beta                 82.801(4)
_cell_angle_gamma                85.469(4)
_cell_formula_units_Z            1
_cell_length_a                   4.6536(3)
_cell_length_b                   8.2542(3)
_cell_length_c                   13.6820(6)
_cell_measurement_reflns_used    4331
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.4030
_cell_measurement_theta_min      4.3250
_cell_volume                     509.42(4)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
PublCif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1970
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11147
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.457
_diffrn_reflns_theta_min         3.204
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       plate
_exptl_crystal_F_000             259
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0399P)^2^+0.2610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1956
_reflns_number_total             2582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bx4028.cif
_cod_data_source_block           I
_cod_database_code               1571673
_shelx_estimated_absorpt_t_min   0.702
_shelx_estimated_absorpt_t_max   0.877
_shelx_hkl_checksum              35091
_shelx_res_checksum              9731