Multivalent hydrogen-bonded architectures directed by self-complementarity between [Cu(2,2'-biimidazole)] and malonate building blocks.
Atencio, Reinaldo; Linares, Marciel M.; González, Teresa; Briceño, Alexander; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624007897

data_2312585
_publ_section_title
;
 Multivalent hydrogen-bonded architectures directed by
 self-complementarity between [Cu(2,2'-biimidazole)] and malonate building
 blocks.
;
_journal_coeditor_code           OJ3021
_journal_issue                   9
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624007897
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
'[Cu (C6 H6 N4)2 (H2 O1)]2, [Cu (C3 H2 O4)2 (Cl O4)2], 2.2H2 O'
_chemical_formula_moiety
'2(C12 H14 Cu N8 O 2+), C6 Cl2 Cu O16 4-, 2.2(H2 O)'
_chemical_formula_sum            'C30 H32.4 Cl2 Cu3 N16 O20.2'
_chemical_formula_weight         1201.84
_chemical_name_systematic
;Bis[aquabis(2,2'-biimidazole-\k^2^<i>N</i>,<i>N</i>')copper(II)]
bis(malonato-\k^2^<i>O</i>,<i>O</i>')bis(perchlorato-\k<i>O</i>)copper(II) 2.2-hydrate
;
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.296(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9569(11)
_cell_length_b                   15.2466(6)
_cell_length_c                   16.6781(10)
_cell_measurement_reflns_used    7335
_cell_measurement_temperature    298.0(3)
_cell_measurement_theta_max      27.0420
_cell_measurement_theta_min      1.7740
_cell_volume                     4546.7(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and
<i>DIAMOND</i> (Brandenburg, 1996)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      298.0(3)
_diffrn_detector                 'Mercury CCD 2x2 bin detector'
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17890
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.755
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       block
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.364
_exptl_crystal_size_min          0.328
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.792
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         3848
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0699
_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^)+(0.0850P)^2^+59.2856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                2674
_reflns_number_total             3848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oj3021sup1.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C30 H32.40 Cl2 Cu3 N16 O20.20'
_cod_database_code               2312585
_shelx_estimated_absorpt_t_min   0.578
_shelx_estimated_absorpt_t_max   0.621
_cod_database_fobs_code 2312585