Metal-Organic Frameworks with Hexakis(4-carboxyphenyl)benzene - Extensions to Reticular Chemistry and Introducing Foldable Nets.
Amombo Noa, Francoise M.; Svensson Grape, Erik; Brülls, Steffen M; Cheung, Ocean; Malmberg, Per; Inge, A. Ken; McKenzie, Christine J.; Mårtensson, Jerker; Ohrstrom, Lars; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c02984

data_4134896
_publ_section_title
;
 Metal-Organic Frameworks with Hexakis(4-carboxyphenyl)benzene -
 Extensions to Reticular Chemistry and Introducing Foldable Nets.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c02984
_journal_year                    2020
_chemical_formula_sum            'C64 H58 Co4 N4 O20'
_chemical_formula_weight         1438.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 98.390(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.075(6)
_cell_length_b                   16.016(4)
_cell_length_c                   13.826(3)
_cell_measurement_reflns_used    68796
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.561
_cell_measurement_theta_min      1.958
_cell_volume                     6369(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.12
_diffrn_reflns_av_unetI/netI     0.2309
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            68796
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.561
_diffrn_reflns_theta_max         25.561
_diffrn_reflns_theta_min         1.958
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.936
_exptl_transmission_factor_min   0.876
_refine_diff_density_max         2.169
_refine_diff_density_min         -1.951
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.00031(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         9383
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.2717
_refine_ls_R_factor_gt           0.1667
_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^)+(0.0004P)^2^+483.2668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3598
_refine_ls_wR_factor_ref         0.4025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4857
_reflns_number_total             9383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c02984_si_004.cif
_cod_data_source_block           C:CTH-9
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4134896
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_special_details
'Absorption corrections were made using the program SADABS (Sheldrick, 1996)'
_shelx_res_checksum              48437
_shelx_hkl_checksum              84279