Porous Zr<sub>6</sub>L<sub>3</sub> Metallocage with Synergetic Binding Centers for CO<sub>2</sub>.
Lee, Soochan; Lee, Jeong Hyeon; Kim, Jin Chul; Lee, Sungmin; Kwak, Sang Kyu; Choe, Wonyoung; ACS applied materials & interfaces 10 (2018) 8685–8691; doi:10.1021/acsami.7b18836

data_4515284
_publ_section_title
;
 Porous Zr<sub>6</sub>L<sub>3</sub> Metallocage with Synergetic Binding
 Centers for CO<sub>2</sub>.
;
_journal_issue                   10
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              8685
_journal_page_last               8691
_journal_paper_doi               10.1021/acsami.7b18836
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C72 H60 Cl2 N0 O26 S3 Zr6'
_chemical_formula_weight         2055.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.093(3)
_cell_length_b                   20.800(4)
_cell_length_c                   39.643(8)
_cell_measurement_reflns_used    60607
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.071
_cell_measurement_theta_min      1.831
_cell_volume                     10757(4)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL BL2D-SMC Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            94798
_diffrn_reflns_point_group_measured_fraction_full 0.878
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.071
_diffrn_reflns_theta_min         1.831
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.911
_refine_diff_density_min         -2.785
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1963
_refine_ls_number_reflns         54166
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0569
_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^)+(0.1063P)^2^+6.0082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    0.841
_reflns_Friedel_fraction_max     0.817
_reflns_number_gt                50912
_reflns_number_total             54166
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b18836_si_002.cif
_cod_data_source_block           p21_a_sqd
_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/current/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4515284
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.869
_shelx_res_checksum              31376
_shelx_hkl_checksum              84183
_platon_squeeze_void_probe_radius 1.20