Spontaneous Assembly of 63Topological Metal−Organic Nanotubes with Distinct Asymmetric Subunits for the Construction of Hydrophilic Intertube Channels Encapsulating Rare Helical Water-Chains
Huang, Kun-Lin; Liu, Xi; Chen, Xin; Wang, Da-Qi; Crystal Growth & Design 9 (2009) 1646–; doi:10.1021/cg800995h

data_4509178
_publ_section_title
;
 Spontaneous Assembly of 63Topological Metal&#x2212;Organic Nanotubes with
 Distinct Asymmetric Subunits for the Construction of Hydrophilic
 Intertube Channels Encapsulating Rare Helical Water-Chains
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1646
_journal_paper_doi               10.1021/cg800995h
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C84 H70.5 Cd3 N10 O22.25'
_chemical_formula_weight         1913.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :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                   55.816(3)
_cell_length_b                   55.816(3)
_cell_length_c                   13.957(2)
_cell_measurement_reflns_used    10576
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.304
_cell_measurement_theta_min      2.188
_cell_volume                     37657(6)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1393
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       66
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            62227
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.8060
_exptl_absorpt_correction_T_min  0.7760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             17397
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.608
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         7308
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.0788
_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^)+(0.1800P)^2^+0.6324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2806
_reflns_number_gt                4080
_reflns_number_total             7308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800995hsup1.cif
_cod_data_source_block           Nanotube
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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_cell_volume        37656(6)
_cod_original_sg_symbol_H-M      R-3c
_cod_original_formula_sum        'C84 H70.50 Cd3 N10 O22.25'
_cod_database_code               4509178