Nanotubular non-covalent macrocycle within non-covalent macrocycle assembly: (MeOH)12 encapsulated in a molecular clip cyclododecamer
Cao, Li-Ping; Meng, Xiang-Gao; Ding, Jiao-Yang; Chen, Yun-Feng; Gao, Meng; Wu, Yan-Dong; Li, Yi-Tao; Wu, An-Xin; Isaacs, Lyle; Chemical Communications 46 (2010) 4508–4510; doi:10.1039/c0cc00677g

data_7111738
_publ_section_title
;
 Nanotubular non-covalent macrocycle within non-covalent macrocycle
 assembly: (MeOH)12 encapsulated in a molecular clip cyclododecamer
;
_journal_issue                   25
_journal_name_full               'Chemical Communications'
_journal_page_first              4508
_journal_page_last               4510
_journal_paper_doi               10.1039/c0cc00677g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety
'C36 H37 N5 O10, 0.18(C H2 Cl2), 3(C H4 O), H2 O'
_chemical_formula_sum            'C39.17 H51.33 Cl0.33 N5 O14'
_chemical_formula_weight         828.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            18
_cell_length_a                   36.4925(4)
_cell_length_b                   36.4925(4)
_cell_length_c                   16.5404(3)
_cell_measurement_reflns_used    3500
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.55
_cell_volume                     19075.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0938
_diffrn_reflns_av_sigmaI/netI    0.1025
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            15964
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick,1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7904.4
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         7380
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0769
_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^)+(0.1366P)^2^?] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                4656
_reflns_number_total             7380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00677Gsup1.cif
_cod_data_source_block           i:\081225bpub-1\t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7111738