Zeolite supramolecular framework with LTA topology based on tetrahedral metal-organic cage
Zhang, Hai-Xia; Yan, Xiaodong; Chen, Yu-Xin; Zhang, Shu-Heng; Li, Tao; Han, Wang-Kang; Bao, Ling-Yu; Shen, Rui; Gu, Zhi-Guo; Chemical Communications  (2018) –; doi:10.1039/C8CC08965E

data_7122760
_publ_section_title
;
 Zeolite supramolecular framework with LTA topology based on tetrahedral
 metal-organic cage
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC08965E
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '3(C192 H192 Fe4 N36), 16(Cl O4)'
_chemical_formula_sum            'C594 H612 Cl16 Fe12 N108 O64'
_chemical_formula_weight         11525.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           196
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 2 2 3'
_symmetry_space_group_name_H-M   'F 2 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-10-15 deposited with the CCDC.
2018-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   54.053(4)
_cell_length_b                   54.053(4)
_cell_length_c                   54.053(4)
_cell_measurement_reflns_used    5636
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      3.08
_cell_volume                     157928(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_av_sigmaI/netI    0.2446
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34865
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.8976
_exptl_absorpt_correction_T_min  0.8920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             48224
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.34
_platon_squeeze_details
;
;
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         15148
_refine_ls_number_restraints     5045
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.2604
_refine_ls_R_factor_gt           0.1504
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3522
_refine_ls_wR_factor_ref         0.4014
_reflns_number_gt                5558
_reflns_number_total             15148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc08965e2.cif
_cod_data_source_block           1
_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 
;
_cod_original_cell_volume        157931(18)
_cod_original_sg_symbol_Hall     'F223  '
_cod_original_sg_symbol_H-M      'F23  '
_cod_database_code               7122760