The self-assembly of single-walled metal‒organic nanotubes constructed from CuCl2 chains and ditetrazoles
Li, Bing; Chen, Shun-Wei; Chen, Zheng; Chen, Jie; Guo, Jian-Zhong; Liu, Li; CrystEngComm 13 (2011) 6610–; doi:10.1039/c1ce05921a

data_7206761
_publ_section_title
;
 The self-assembly of single-walled metal--organic nanotubes constructed
 from CuCl2 chains and ditetrazoles
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6610
_journal_paper_doi               10.1039/c1ce05921a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C8 H4 Cl2 Cu N8'
_chemical_formula_weight         346.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 133.67
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.64(2)
_cell_length_b                   21.61(5)
_cell_length_c                   7.347(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1222(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.2384
_diffrn_reflns_av_sigmaI/netI    0.1382
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6212
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  0.7764
_exptl_absorpt_correction_T_min  0.5958
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.810
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0225P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                803
_reflns_number_total             1205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05921a.txt
_cod_data_source_block           q
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7206761