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_2312583
_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          '[Cu3 (C3 H2 O4)2 Cl2 (C6 H6 N4)4], 5H2 O'
_chemical_formula_moiety         'C30 H28 Cl2 Cu3 N16 O8, 5(H2 O)'
_chemical_formula_sum            'C30 H38 Cl2 Cu3 N16 O13'
_chemical_formula_weight         1092.28
_chemical_name_systematic
'Tetrakis(2,2'-biimidazole)-1\k^4^<i>N</i>,<i>N</i>';3\k^4^<i>N</i>,<i>N</i>'-di-\m-chlorido-1:2\k^2^<i>Cl</i>:<i>Cl</i>;2:3\k^2^<i>Cl</i>:<i>Cl</i>-dimalonato-2\k^4^<i>O</i>,<i>O</i>'-tricopper(II) pentahydrate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.766(3)
_cell_length_b                   20.162(4)
_cell_length_c                   30.654(6)
_cell_measurement_reflns_used    17143
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.8150
_cell_measurement_theta_min      1.9050
_cell_volume                     8508(3)
_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
_diffrn_detector                 'Mercury CCD 2x2 bin detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC-7S/Mercury (2x2 bin mode)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44434
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.257
_diffrn_reflns_theta_min         1.329
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       block
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.608
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0728P)^2^+14.9339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                3252
_reflns_number_total             4454
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oj3021sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c e'
_cod_database_code               2312583
_shelx_estimated_absorpt_t_min   0.631
_shelx_estimated_absorpt_t_max   0.728
_cod_database_fobs_code 2312583