High surface area and Z' in a thermally stable 8-fold polycatenated hydrogen-bonded framework.
Zentner, Cassandra A.; Lai, Holden W. H.; Greenfield, Joshua T.; Wiscons, Ren A.; Zeller, Matthias; Campana, Charles F.; Talu, Orhan; FitzGerald, Stephen A.; Rowsell, Jesse L. C.; Chemical communications (Cambridge, England) 51 (2015) 11642–11645; doi:10.1039/c5cc04219d

data_7117458
_publ_section_title
;
 High surface area and Z' in a thermally stable 8-fold polycatenated
 hydrogen-bonded framework.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11642
_journal_page_last               11645
_journal_paper_doi               10.1039/c5cc04219d
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C27 H18 O6'
_chemical_formula_sum            'C27 H18 O6'
_chemical_formula_weight         438.41
_chemical_name_systematic        1,3,5-tris(4-carboxyphenyl)benzene
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-12 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                72.710(4)
_cell_angle_beta                 77.555(3)
_cell_angle_gamma                60.912(3)
_cell_formula_units_Z            56
_cell_length_a                   31.1904(16)
_cell_length_b                   31.2132(14)
_cell_length_c                   51.976(3)
_cell_measurement_reflns_used    4543
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.76
_cell_measurement_theta_min      3.81
_cell_volume                     42068(4)
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2011)'
_computing_data_collection       'Apex2 v2011.2-0 (Bruker, 2011)'
_computing_data_reduction        'SAINT V7.68A (Bruker, 2011)'
_computing_structure_refinement
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev686 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXD (Bruker, 2011)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker AXS Prospector CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.1794
_diffrn_reflns_laue_measured_fraction_full 0.971
_diffrn_reflns_laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            148299
_diffrn_reflns_point_group_measured_fraction_full 0.486
_diffrn_reflns_point_group_measured_fraction_max 0.480
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.394
_diffrn_reflns_theta_min         1.627
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'sadabs (Sheldrick, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_description       plate
_exptl_crystal_F_000             12768
_exptl_crystal_size_max          0.617
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -0.09(7)
_refine_ls_extinction_coef       0.000036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16805
_refine_ls_number_reflns         148299
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0694
_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^)+(0.0905P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1766
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    0.000
_reflns_friedel_fraction_max     0.000
_reflns_number_gt                73443
_reflns_number_total             148299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc04219d2.cif
_cod_data_source_block           jesse01_sq
_cod_database_code               7117458
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.721
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              84740
_shelx_hkl_checksum              15950
_shelx_fab_checksum              83366