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_4134891
_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            'C32 H31 Cu N2 O10'
_chemical_formula_weight         667.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                74.195(3)
_cell_angle_beta                 86.514(3)
_cell_angle_gamma                82.047(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9251(9)
_cell_length_b                   12.7380(14)
_cell_length_c                   16.6928(19)
_cell_measurement_reflns_used    36165
_cell_measurement_temperature    206(2)
_cell_measurement_theta_max      26.313
_cell_measurement_theta_min      2.356
_cell_volume                     1605.4(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      206(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36165
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.313
_diffrn_reflns_theta_max         26.313
_diffrn_reflns_theta_min         2.356
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         4627
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+15.8522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3934
_reflns_number_total             4627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c02984_si_006.cif
_cod_data_source_block           C:CTH-12
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4134891
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_special_details
'Absorption corrections were made using the program SADABS (Sheldrick, 1996)'
_shelx_res_checksum              41240
_shelx_hkl_checksum              99863