A zeolite-like MOF based on a heterotritopic linker of imidazolyl, carboxyl and pyridine with a long-sought uks net on Schwarz's D-surface.
Ye, Chun-Rong; Zheng, Ji; Li, Mian; Huang, Xiao-Chun; Chemical communications (Cambridge, England) 54 (2018) 8769–8772; doi:10.1039/c8cc03484b

data_7121970
_publ_section_title
;
 A zeolite-like MOF based on a heterotritopic linker of imidazolyl,
 carboxyl and pyridine with a long-sought uks net on Schwarz's D-surface.
;
_journal_issue                   63
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8769
_journal_page_last               8772
_journal_paper_doi               10.1039/c8cc03484b
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C28 H19 Cu2 I0.4 N9 O10.2'
_chemical_formula_weight         822.56
_space_group_IT_number           228
_space_group_name_Hall           '-F 4ud 2vw 3'
_space_group_name_H-M_alt        'F d -3 c :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-19 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            96
_cell_length_a                   43.0555(2)
_cell_length_b                   43.0555(2)
_cell_length_c                   43.0555(2)
_cell_measurement_reflns_used    23051
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3270
_cell_measurement_theta_min      2.7870
_cell_volume                     79815.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            22033
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91874
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             39437
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.440
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2941
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0954P)^2^+2423.9929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                2345
_reflns_number_total             2941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc03484b2.cif
_cod_data_source_block           cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121970.cif.
;
_cod_original_sg_symbol_H-M      Fd-3c
_cod_original_formula_sum        'C28 H19 Cu2 I0.40 N9 O10.20'
_cod_database_code               7121970