A new strategy for the construction of a single-walled metal‒organic nanotubular framework: utilizing “T”-shaped building unit with ligand modification
Liu, Bao-Yu; Liu, Feng; Lv, Li-Hong; Grajeda, Javier; Huang, Xiao-Chun; CrystEngComm 15 (2013) 447–; doi:10.1039/c2ce26350e

data_7208980
_publ_section_title
;
 A new strategy for the construction of a single-walled metal--organic
 nanotubular framework: utilizing &#x201C;T&#x201D;-shaped building unit
 with ligand modification
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              447
_journal_paper_doi               10.1039/c2ce26350e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C7 H4 Cu2 N4 S'
_chemical_formula_sum            'C7 H4 Cu2 N4 S'
_chemical_formula_weight         303.28
_chemical_name_systematic
;
?
;
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_atom_sites_solution_hydrogens   geom
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3244(2)
_cell_length_b                   12.3244(2)
_cell_length_c                   5.9519(2)
_cell_measurement_reflns_used    1782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4524
_cell_measurement_theta_min      3.5834
_cell_volume                     904.04(4)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    SHELXS-97
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1747
_diffrn_reflns_theta_full        71.59
_diffrn_reflns_theta_max         71.59
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    7.625
_exptl_absorpt_correction_T_max  0.3108
_exptl_absorpt_correction_T_min  0.1504
_exptl_absorpt_correction_type   multi-scan
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;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         937
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0905
_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^)+(0.0000P)^2^+34.2056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                796
_reflns_number_total             937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26350e.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P4(2)/m
_cod_database_code               7208980