Cooperative Sieving and Functionalization of Zr Metal-Organic Frameworks through Insertion and Post-Modification of Auxiliary Linkers.
Zhang, Liangliang; Yuan, Shuai; Fan, Weidong; Pang, Jiandong; Li, Fugang; Guo, Bingbing; Zhang, Peng; Sun, Daofeng; Zhou, Hong-Cai; ACS applied materials & interfaces 11 (2019) 22390–22397; doi:10.1021/acsami.9b05091

data_4514404
_publ_section_title
;
 Cooperative Sieving and Functionalization of Zr Metal-Organic Frameworks
 through Insertion and Post-Modification of Auxiliary Linkers.
;
_journal_issue                   25
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              22390
_journal_page_last               22397
_journal_paper_doi               10.1021/acsami.9b05091
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C64.8 H39.73 Cl N4 Ni O21.33 Zr4'
_chemical_formula_weight         1674.69
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   38.360(3)
_cell_length_b                   38.360(3)
_cell_length_c                   38.360(3)
_cell_measurement_reflns_used    5938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.48
_cell_measurement_theta_min      2.25
_cell_volume                     56446(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0992
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            73912
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_correction_T_min  0.9390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple-black
_exptl_crystal_density_diffrn    0.591
_exptl_crystal_density_meas      0.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9986
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         2.171
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         5353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.1163
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1960P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3037
_refine_ls_wR_factor_ref         0.3181
_reflns_number_gt                3278
_reflns_number_total             5353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b05091_si_003.cif
_cod_data_source_block           pcn224bpdc
_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/ACS/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 4514404--4514405.cif.
;
_cod_original_cell_volume        56446(7)
_cod_original_sg_symbol_H-M      Im-3m
_cod_original_formula_sum        'C64.8 H39.73 Cl N4 Ni1 O21.33 Zr4'
_cod_database_code               4514404