A permanently porous single molecule H-bonded organic framework for selective CO2 capture
Nandi, Shyamapada; Chakraborty, Debanjan; Vaidhyanathan, Ramanathan; Chemical Communications (Cambridge, United Kingdom) 52 (2016) 7249–7252; doi:10.1039/c6cc02964g

data_7118978
_publ_section_title
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 A permanently porous single molecule H-bonded organic framework for
 selective CO2 capture
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   45
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              7249
_journal_page_last               7252
_journal_paper_doi               10.1039/c6cc02964g
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C21 H15 N O6'
_chemical_formula_sum            'C21 H15 N O6'
_chemical_formula_weight         377.34
_chemical_name_common            TCA
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-07 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.752(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   7.2350(9)
_cell_length_b                   27.116(4)
_cell_length_c                   50.042(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      61.50
_cell_measurement_theta_min      2.40
_cell_volume                     9806(2)
_computing_cell_refinement       'SHELXTL suite'
_computing_data_collection       'Collect (Bruker AXS)'
_computing_data_reduction        'SHELXTL suite'
_computing_molecular_graphics    'Mercury 3.1'
_computing_publication_material  'Mercury 3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'D8 Venture APEX-II'
_diffrn_measurement_method       'CMOS-Photon 100'
_diffrn_radiation_monochromator  Micro-focus
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            158928
_diffrn_reflns_theta_full        61.50
_diffrn_reflns_theta_max         61.50
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS;Universitat Gottingen,1997'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Niddle shaped'
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00039(6)
_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   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         14569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_gt           0.0926
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1485P)^2^+7.0834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2563
_refine_ls_wR_factor_ref         0.3048
_reflns_number_gt                7813
_reflns_number_total             14569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc02964g2.cif
_cod_data_source_block           sn_1796_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'monoclinic ' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4609 2016-04-01 06:22:49Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7118978