High CO2 Uptake Capacity and Selectivity in a Fascinating Nanotube-Based Metal-Organic Framework.
Wu, Yun-Long; Qian, Jinjie; Yang, Guo-Ping; Yang, Fan; Liang, Yu-Tong; Zhang, Wen-Yan; Wang, Yao-Yu; Inorganic chemistry 56 (2017) 908–913; doi:10.1021/acs.inorgchem.6b02491

data_4344978
_publ_section_title
;
 High CO2 Uptake Capacity and Selectivity in a Fascinating Nanotube-Based
 Metal-Organic Framework.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              908
_journal_page_last               913
_journal_paper_doi               10.1021/acs.inorgchem.6b02491
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C21 H9 N O8 Pb2'
_chemical_formula_sum            'C21 H9 N O8 Pb2'
_chemical_formula_weight         817.67
_space_group_crystal_system      hexagonal
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-11-13
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   21.346(7)
_cell_length_b                   21.346(7)
_cell_length_c                   13.033(4)
_cell_measurement_reflns_used    5939
_cell_measurement_temperature    273
_cell_measurement_theta_max      25.298
_cell_measurement_theta_min      2.466
_cell_volume                     5143(3)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      273
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27407
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         1.908
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.838
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1218 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.5876.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Flack x determined using 1373 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3656
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0377P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0699
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                3217
_reflns_number_total             3656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02491_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 4344978.cif.'
_cod_original_cell_volume        5143(4)
_cod_database_code               4344978
_shelx_estimated_absorpt_t_max   0.169
_shelx_estimated_absorpt_t_min   0.145
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(Pb2A)=0.5*(1-FVAR(2))
 Sof(Pb2)=0.5*FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C9(H9), C10(H10)
;
_shelx_res_checksum              78481
_shelx_hkl_checksum              95027
_shelx_fab_checksum              87129
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'