Nanotubular Metal-Organic Frameworks with High Porosity Based on T-Shaped Pyridyl Dicarboxylate Ligands
Shenglin Xiang; Jing Huang; Lei Li; Jianyong Zhang; Long Jiang; Xiaojun Kuang; Cheng-Yong Su; Inorganic Chemistry 50 (2011) 1743–1748; doi:10.1021/ic102188v

data_4324507
_publ_section_title
;
 Nanotubular Metal-Organic Frameworks with High Porosity Based on T-Shaped
 Pyridyl Dicarboxylate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1743
_journal_page_last               1748
_journal_paper_doi               10.1021/ic102188v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C17.5 H21.5 Cu N2.5 O7.5'
_chemical_formula_weight         450.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.959(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9132(10)
_cell_length_b                   13.5460(11)
_cell_length_c                   13.6700(15)
_cell_measurement_reflns_used    1256
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.4743
_cell_measurement_theta_min      3.2602
_cell_volume                     2015.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_sigmaI/netI    0.1127
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5212
_diffrn_reflns_theta_full        62.65
_diffrn_reflns_theta_max         62.65
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_correction_T_min  0.8298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.491
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3121
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.1354
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3586
_refine_ls_wR_factor_ref         0.3736
_reflns_number_gt                1834
_reflns_number_total             3121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102188v_si_002_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2015.9(3)
_cod_original_formula_sum        'C17.50 H21.50 Cu N2.50 O7.50'
_cod_database_code               4324507