An Unusual Independent 1D Metal−Organic Nanotube with Mesohelical Structure and 1D →2D Interdigitation
Jin, Jun-Cheng; Wang, Yao-Yu; Liu, Ping; Liu, Rui-Ting; Ren, Chen; Shi, Qi-Zhen; Crystal Growth & Design 10 (2010) 2029–; doi:10.1021/cg901201s

data_4502444
_publ_section_title
;
 An Unusual Independent 1D Metal&#x2212;Organic Nanotube with Mesohelical
 Structure and 1D \\rightarrow 2D Interdigitation
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2029
_journal_paper_doi               10.1021/cg901201s
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C63 H72 Cd2 N6 O9, 4(H2 O)'
_chemical_formula_sum            'C63 H80 Cd2 N6 O13'
_chemical_formula_weight         1354.13
_chemical_name_systematic
; 
 ? 
;
_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_method           SHELXL-97
_cell_angle_alpha                81.551(8)
_cell_angle_beta                 74.579(8)
_cell_angle_gamma                67.685(8)
_cell_formula_units_Z            2
_cell_length_a                   12.935(6)
_cell_length_b                   13.469(6)
_cell_length_c                   20.226(9)
_cell_measurement_reflns_used    1403
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.07
_cell_measurement_theta_min      2.22
_cell_volume                     3138(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       \w
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.2017
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15768
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.8902
_exptl_absorpt_correction_T_min  0.8244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         10901
_refine_ls_number_restraints     1525
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0600P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                4697
_reflns_number_total             10901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901201s_si_002.cif
_cod_data_source_block           xb2561m
_cod_database_code               4502444