Flexible Zirconium MOF as the Crystalline Sponge for Coordinative Alignment of Dicarboxylates.
Qin, Jun-Sheng; Yuan, Shuai; Alsalme, Ali; Zhou, Hong-Cai; ACS applied materials & interfaces 9 (2017) 33408–33412; doi:10.1021/acsami.6b16264

data_4514213
_publ_section_title
;
 Flexible Zirconium MOF as the Crystalline Sponge for Coordinative
 Alignment of Dicarboxylates.
;
_journal_issue                   39
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              33408
_journal_page_last               33412
_journal_paper_doi               10.1021/acsami.6b16264
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C92 H48 O38 Zr6'
_chemical_formula_weight         2308.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           131
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_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            2
_cell_length_a                   23.6077(4)
_cell_length_b                   23.608
_cell_length_c                   17.1351(3)
_cell_measurement_reflns_used    9263
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.4467
_cell_measurement_theta_min      4.1875
_cell_volume                     9549.9(2)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1678
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            184024
_diffrn_reflns_theta_full        89.92
_diffrn_reflns_theta_max         89.92
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.967
_exptl_absorpt_correction_T_max  0.7557
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.292
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         5926
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.1048
_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^)+(0.1329P)^2^+43.8205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2493
_refine_ls_wR_factor_ref         0.2676
_reflns_number_gt                5098
_reflns_number_total             5926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am6b16264_si_002.cif
_cod_data_source_block           PCN-700-DOBPDC
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

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

 Adding full bibliography for 4514210--4514215.cif.
;
_cod_original_cell_volume        9549.8(2)
_cod_original_sg_symbol_H-M      P42/mmc
_cod_database_code               4514213