Self-assembling of nanoscopic molecular rectangles, extended helicates and porous-like materials based on macrocyclic dicopper building blocks under fine supramolecular control.
Gómez, Laura; Company, Anna; Fontrodona, Xavier; Ribas, Xavi; Costas, Miquel; Chemical communications (Cambridge, England)  (2007) 4410–4412; doi:10.1039/b707508a

data_7102233
_publ_section_title
;
 Self-assembling of nanoscopic molecular rectangles, extended helicates
 and porous-like materials based on macrocyclic dicopper building
 blocks under fine supramolecular control.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4410
_journal_page_last               4412
_journal_paper_doi               10.1039/b707508a
_journal_year                    2007
_chemical_formula_moiety
'(C84 H116 Cu4 N12 O10), 4(C F3 O3 S), 4.5(OH2)'
_chemical_formula_sum            'C88 H125 Cu4 F12 N12 O26.5 S4'
_chemical_formula_weight         2385.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.414(11)
_cell_length_b                   11.889(4)
_cell_length_c                   25.772(8)
_cell_measurement_temperature    100(2)
_cell_volume                     11158(6)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1515
_diffrn_reflns_av_sigmaI/netI    0.1357
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            170433
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4948
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.878
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1324
_refine_ls_number_reflns         27839
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      4.870
_refine_ls_R_factor_all          0.1837
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1758P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.2962
_reflns_number_gt                14941
_reflns_number_total             27839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707508a.txt
_cod_data_source_block           mc2(6OTf)_CCDC648102
_cod_original_sg_symbol_H-M      Pna21
_cod_original_formula_sum        'C88 H125 Cu4 F12 N12 O26.50 S4'
_cod_database_code               7102233