Elucidating the Growth of Metal-Organic Nanotubes Combining Isoreticular Synthesis with Liquid-Cell Transmission Electron Microscopy.
Vailonis, Kristina M.; Gnanasekaran, Karthikeyan; Powers, Xian B.; Gianneschi, Nathan C.; Jenkins, David M.; Journal of the American Chemical Society 141 (2019) 10177–10182; doi:10.1021/jacs.9b04586

data_4128046
_publ_section_title
;
 Elucidating the Growth of Metal-Organic Nanotubes Combining Isoreticular
 Synthesis with Liquid-Cell Transmission Electron Microscopy.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10177
_journal_page_last               10182
_journal_paper_doi               10.1021/jacs.9b04586
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C16 H14 N6'
_chemical_formula_sum            'C16 H14 N6'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     intrinsic
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
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_cell_angle_beta                 113.6220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8714(10)
_cell_length_b                   19.446(2)
_cell_length_c                   9.6231(12)
_cell_measurement_reflns_used    3495
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.54
_cell_volume                     1349.6(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II Smart CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.095
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.040
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_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+0.3700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1966
_reflns_number_total             2389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b04586_si_003.cif
_cod_data_source_block           14_a
_cod_original_cell_volume        1349.5(3)
_cod_database_code               4128046
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              25150
_shelx_hkl_checksum              54127