Crystal structure and Hirshfeld surface analysis of a new polymorph of chloridobis(1,10-phenanthroline-κ2 N,N′)copper(II) perchlorate
Plutenko, Maksym O.; Vynohradov, Oleksandr S.; Haukka, Matti; Golenya, Irina A.; Gaidai, Snizhana V.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025000209

data_2023350
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of a new polymorph of
 chloridobis(1,10-phenanthroline-\k2 N,N&#x2032;)copper(II) perchlorate
;
_journal_coeditor_code           WM5744
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025000209
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Cu Cl (C12 H8 N2)2] (Cl O4)'
_chemical_formula_moiety         'C24 H16 Cl Cu N4, Cl O4'
_chemical_formula_sum            'C24 H16 Cl2 Cu N4 O4'
_chemical_formula_weight         558.85
_chemical_name_systematic
;
Chloridobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II) perchlorate
;
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 115.227(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7143(5)
_cell_length_b                   11.6386(4)
_cell_length_c                   13.0138(5)
_cell_measurement_reflns_used    1037
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.06
_cell_volume                     2153.12(14)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Bruker, 2004)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21362
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.262
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.8798
_exptl_absorpt_correction_T_min  0.6419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.565
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0393P)^2^+5.6416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                1947
_reflns_number_total             2471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5744.cif
_cod_data_source_block           I
_cod_original_cell_volume        2153.12(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2023350
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.887
_shelx_hkl_checksum              52268
_shelx_res_checksum              26440