A 3D network of helicates fully assembled by ?-stacking interactions
V�zquez, Miguel; Taglietti, Angelo; Gatteschi, Dante; Sorace, Lorenzo; Sangregorio, Claudio; Gonz�lez, Ana M.; Maneiro, Marcelino; Pedrido, Rosa M.; Bermejo, Manuel R.; Chemical Communications  (2003) 1840–; doi:10.1039/b303549b

data_7113518
_publ_section_title
;
 A 3D network of helicates fully assembled by ?-stacking interactions
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1840
_journal_paper_doi               10.1039/b303549b
_journal_year                    2003
_chemical_formula_sum            'C86 H74 Cu2 N10 O8 S4'
_chemical_formula_weight         1630.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   17.156(2)
_cell_length_b                   21.443(3)
_cell_length_c                   41.221(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.575
_cell_measurement_theta_min      21.19
_cell_volume                     15164(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'MACH3 Enraf Nonius'
_diffrn_measurement_method       omega/2-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealead tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            3910
_diffrn_reflns_theta_full        74.91
_diffrn_reflns_theta_max         74.90
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.8407
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0996P)^2^+16.4778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                2360
_reflns_number_total             3910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303549b.txt
_cod_data_source_block           cumdats
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7113518
_exptl_absorpt_correction_t_ave  0.9258
_diffrn_standards_decay_corr_max 1.04
_diffrn_standards_decay_corr_min 0.974