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_7117459
_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      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 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                90
_cell_angle_beta                 90.412(2)
_cell_angle_gamma                90
_cell_formula_units_Z            56
_cell_length_a                   31.419(6)
_cell_length_b                   30.116(6)
_cell_length_c                   45.320(9)
_cell_measurement_reflns_used    9644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4015
_cell_measurement_theta_min      2.2087
_cell_volume                     42881(15)
_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 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'fixed-chi duo Bruker AXS APEXII CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            246101
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         1.797
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Sheldrick, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_description       needle
_exptl_crystal_F_000             12768
_exptl_crystal_size_max          1.192
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 16234 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4201
_refine_ls_number_reflns         96106
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                46684
_reflns_number_total             96106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc04219d2.cif
_cod_data_source_block           mo_jesse04_0m_sq
_cod_original_cell_volume        42880(14)
_cod_database_code               7117459
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              67927
_shelx_hkl_checksum              9043
_shelx_fab_checksum              4417