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_4134895
_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 Fe4 N4 O20'
_chemical_formula_weight         1426.54
_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-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 98.8470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.1661(14)
_cell_length_b                   16.1141(7)
_cell_length_c                   13.9552(6)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.27
_cell_volume                     6480.7(5)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            100439
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.242
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_min         2.370
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       stubby
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         13341
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+6.0129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10364
_reflns_number_total             13341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c02984_si_003.cif
_cod_data_source_block           CTH-8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4134895
_shelx_shelxl_version_number     2018/1
_exptl_absorpt_special_details
'Absorption corrections were made using the program SADABS (Sheldrick, 1996)'
_shelx_res_checksum              16315
_shelx_hkl_checksum              88826