σ-Aromaticity in dinuclear copper(ii) complexes: Novel interaction between perchlorate anion and σ-aromatic [Cu2X2] (X = N or O) core
Banerjee, Ishita; Dolai, Malay; Jana, Atish Dipankar; Das, Kalyan K.; Ali, Mahammad; CrystEngComm 14 (2012) 4972–; doi:10.1039/c2ce25265a

data_7208237
_publ_section_title
;
 \s-Aromaticity in dinuclear copper(ii) complexes: Novel interaction
 between perchlorate anion and \s-aromatic [Cu2X2] (X = N or O) core
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4972
_journal_paper_doi               10.1039/c2ce25265a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C20 H28 Cl2 Cu2 N14 O8, CH4O'
_chemical_formula_sum            'C21 H32 Cl2 Cu2 N14 O9'
_chemical_formula_weight         822.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.248(4)
_cell_angle_beta                 96.654(3)
_cell_angle_gamma                94.316(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5249(11)
_cell_length_b                   11.8458(13)
_cell_length_c                   14.1564(15)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.806
_cell_measurement_theta_min      0.747
_cell_volume                     1746.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10511
_diffrn_reflns_theta_full        18.51
_diffrn_reflns_theta_max         18.51
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellowish-brown
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod-shape
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         2610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                1839
_reflns_number_total             2610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25265a.txt
_cod_data_source_block           cu2_1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7208237