Dicopper Double-Strand Helicates Held Together by Additional π-π Interactions
Massimo Boiocchi; Valentina Brega; Carlo Ciarrocchi; Luigi Fabbrizzi; Piersandro Pallavicini; Inorganic Chemistry 52 (2013) 10643–10652; doi:10.1021/ic401684u

data_4336091
_publ_contact_author
;
  Prof Luigi Fabbrizzi
  Dipartimento di Chimica
  University of Pavia
  via Taramelli 12, I-27100 Pavia, ITALY
;
_publ_contact_author_email
;
 luigi.fabbrizzi@unipv.it
;
_publ_section_title
;
 Dicopper Double-Strand Helicates Held Together by Additional \p-\p
 Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10643
_journal_page_last               10652
_journal_paper_doi               10.1021/ic401684u
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C96 H80 Cu2 N8 O4,  2(Cl O4), 4(C2 H3 N), H2 O'
_chemical_formula_sum            'C104 H94 Cl2 Cu2 N12 O13'
_chemical_formula_weight         1917.90
_chemical_name_common
;
(R,R)-bis(mu2-N,N'-bis((8-(2-naphthyl)methoxyquinolin-2-yl)methylene)
-1,2-cyclohexanediamine)-di-copper(I) diperchlorate dihydrate 
tetra-acetonitrile solvate
;
_space_group_IT_number           172
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      172
_symmetry_space_group_name_Hall  'P 64'
_symmetry_space_group_name_H-M   'P 64'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.007(4)
_cell_length_b                   14.007(4)
_cell_length_c                   40.837(12)
_cell_measurement_reflns_used    8378
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      2
_cell_volume                     6939(3)
_computing_cell_refinement       'SAINT (Bruker-Axs Inc)'
_computing_data_collection       'SMART (Bruker-Axs Inc)'
_computing_data_reduction        'SAINT (Bruker-Axs Inc)'
_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    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Axs Smart-Apex CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            28548
_diffrn_reflns_theta_full        20.77
_diffrn_reflns_theta_max         20.77
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       'platy prism'
_exptl_crystal_F_000             2994
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0964P)^2^+5.5899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                4034
_reflns_number_total             4784
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic401684u_si_002.cif
_cod_data_source_block           RR_CuI_4
_cod_depositor_comments
;
  Moved the _audit_creation_method data item out of the loop.

  Antanas Vaitkus,
  2019-03-01
;
_cod_original_cell_volume        6939(5)
_cod_database_code               4336091