Stacking of metal chelating rings with π-systems in mononuclear complexes of copper(ii) with 3,6-dichloro-2,5-dihydroxy-1,4-benzoquinone (chloranilic acid) and 2,2'-bipyridine ligands.
Molčanov, Krešimir; Jurić, Marijana; Kojić-Prodić, Biserka; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15756–15765; doi:10.1039/c3dt51734a

data_7023668
_publ_section_title
;
 Stacking of metal chelating rings with \p-systems in mononuclear
 complexes of copper(ii) with 3,6-dichloro-2,5-dihydroxy-1,4-benzoquinone
 (chloranilic acid) and 2,2'-bipyridine ligands.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15756
_journal_page_last               15765
_journal_paper_doi               10.1039/c3dt51734a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C31 H22 Cl2 Cu1 N5 O5'
_chemical_formula_sum            'C31 H22 Cl2 Cu N5 O5'
_chemical_formula_weight         678.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2013-02-06T15:13:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.921(7)
_cell_angle_beta                 107.693(7)
_cell_angle_gamma                99.079(6)
_cell_formula_units_Z            2
_cell_length_a                   9.5497(7)
_cell_length_b                   13.1060(10)
_cell_length_c                   13.2621(10)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.4689
_cell_measurement_theta_min      3.6322
_cell_volume                     1467.1(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'CCD, \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8610
_diffrn_reflns_theta_full        65.57
_diffrn_reflns_theta_max         65.57
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    3.154
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.721
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1469P)^2^+0.0086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2433
_reflns_number_gt                3601
_reflns_number_total             4814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51734a.txt
_cod_data_source_block           cu-h2ca-42-3
_cod_original_cell_volume        1467.06(19)
_cod_original_formula_sum        'C31 H22 Cl2 Cu1 N5 O5'
_cod_database_code               7023668