Structural Features in Metal–Organic Nanotube Crystals That Influence Stability and Solvent Uptake
Jayasinghe, Ashini S.; Unruh, Daniel K.; Kral, Andrew; Libo, Anna; Forbes, Tori Z.; Crystal Growth & Design 15 (2015) 4062–; doi:10.1021/acs.cgd.5b00653

data_4513431
_publ_section_title
;
 Structural Features in Metal--Organic Nanotube Crystals That Influence
 Stability and Solvent Uptake
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4062
_journal_paper_doi               10.1021/acs.cgd.5b00653
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C10 H25 N3 O14 U'
_chemical_formula_weight         649.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-05-01T12:34:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                110.962(5)
_cell_angle_beta                 90.309(5)
_cell_angle_gamma                98.608(5)
_cell_formula_units_Z            2
_cell_length_a                   6.5215(10)
_cell_length_b                   12.771(2)
_cell_length_c                   13.063(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1002.5(3)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CrystalMaker v2.5.0'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7944
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        22.633
_diffrn_reflns_theta_max         22.633
_diffrn_reflns_theta_min         1.673
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    8.168
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_description       Blades
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         2639
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                2212
_reflns_number_total             2639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00653_si_006.cif
_cod_data_source_block           p-1_a
_cod_depositor_comments
'Adding full bibliography for 4513429--4513433.cif.'
_cod_database_code               4513431