Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches.
Vologzhanina, Anna V.; Kats, Svitlana V.; Penkova, Larisa V.; Pavlenko, Vadim A.; Efimov, Nikolay N.; Minin, Vadim V.; Eremenko, Igor L.; Acta crystallographica Section B, Structural science, crystal engineering and materials 71 (2015) 543–554; doi:10.1107/S2052520615015279

data_2311685
_publ_section_title
;
 Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM,
 Voronoi tessellation and Hirshfeld surface approaches.
;
_journal_coeditor_code           GW5038
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              543
_journal_page_last               554
_journal_paper_doi               10.1107/S2052520615015279
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C20 H22 Cl2 Cu2 N8 O2'
_chemical_formula_sum            'C20 H22 Cl2 Cu2 N8 O2'
_chemical_formula_weight         604.43
_chemical_name_systematic
;
bis(chloro-(mu2-(1H)-pyrazol-3-yl-ethan-oxime-N,N')-(pyridine-N)-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'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '18-Jun-06 T16:18:21-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                64.890(12)
_cell_angle_beta                 78.49(2)
_cell_angle_gamma                66.231(16)
_cell_formula_units_Z            1
_cell_length_a                   8.251(4)
_cell_length_b                   8.949(3)
_cell_length_c                   9.596(3)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      57.10
_cell_measurement_theta_min      2.82
_cell_volume                     586.8(4)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            81760
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         57.489
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            green
_exptl_crystal_description       prism
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.62
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         12797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.017
_refine_ls_shift/su_max          0.000004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = [Fo*sqrt(w2) + sqrt(Fo^2^w2^2^ + sqrt(w2^2^))]^2^
        where
     calc w2 = q/[s^2^(Fo^2^) + (0.02 P)^2^ + 0.00 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.018
_reflns_number_gt                13085
_reflns_number_total             15930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gw5038sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        586.9(4)
_cod_original_sg_symbol_Hall     'P -1'
_cod_database_code               2311685
_shelx_estimated_absorpt_t_min   0.477
_shelx_estimated_absorpt_t_max   0.548