Coding a coordination-driven self-assembly via a hydrogen bond-directed solid-state synthesis: an unexpected chiral tetrahedral capsule.
Hamilton, Tamara D; Bucar, Dejan-Kresimir; MacGillivray, Leonard R; Chemical communications (Cambridge, England)  (2007) 1603–1604; doi:10.1039/b700748e

data_7101860
_publ_section_title
;
 Coding a coordination-driven self-assembly via a hydrogen
 bond-directed solid-state synthesis: an unexpected chiral tetrahedral
 capsule.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1603
_journal_page_last               1604
_journal_paper_doi               10.1039/b700748e
_journal_year                    2007
_chemical_formula_moiety
;
(C96 H88 Cu4 N16 O4)8+, 8(N O3)1-, 13.5(H2 O), (C2 H3 N1)
;
_chemical_formula_sum            'C98 H118 Cu4 N25 O41.5'
_chemical_formula_weight         2564.33
_chemical_name_common
;
tetra(rctt-1,2-bis(2-pyridyl)-3,4-bis(3-pyridyl)cyclobutane
copper(ii) nitrate) hydrate acetonitrile 1/13.5/1
;
_chemical_name_systematic
;
tetra[rctt-1,2-bis(2-pyridyl)-3,4-bis(3-pyridyl)cyclobutane copper(II)
nitrate] hydrate acetonitrile 1/13.5/1

;
_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_date             2007-02-20T18:30:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.966(5)
_cell_angle_beta                 100.672(5)
_cell_angle_gamma                105.931(5)
_cell_formula_units_Z            2
_cell_length_a                   15.1205(15)
_cell_length_b                   16.2501(16)
_cell_length_c                   25.150(3)
_cell_measurement_reflns_used    15808
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     5518.3(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL v6.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL v6.1 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL v6.1 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL v6.1 (Sheldrick, 1997)'
_diffrn_ambient_temperature      190(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29031
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2658
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.978
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1732
_refine_ls_number_reflns         17095
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1221P)^2^+18.5721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.214
_refine_ls_wR_factor_ref         0.2428
_reflns_number_gt                11522
_reflns_number_total             17095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700748e.txt
_cod_data_source_block           mcg4140sf
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C98 H118 Cu4 N25 O41.50'
_cod_database_code               7101860