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_4514211
_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            'C160 H104 O80 Zr12'
_chemical_formula_weight         4401.07
_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            1
_cell_length_a                   23.637(5)
_cell_length_b                   23.637
_cell_length_c                   16.995(4)
_cell_measurement_reflns_used    940
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      18.9380
_cell_measurement_theta_min      2.2689
_cell_volume                     9495(3)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1658
_diffrn_reflns_av_sigmaI/netI    0.1170
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36595
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.9649
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             2184
_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         2.501
_refine_diff_density_min         -5.133
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         5955
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1512P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2516
_refine_ls_wR_factor_ref         0.2691
_reflns_number_gt                3342
_reflns_number_total             5955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am6b16264_si_002.cif
_cod_data_source_block           PCN-700-DOBDC
_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.

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

 Adding full bibliography for 4514210--4514215.cif.
;
_cod_original_sg_symbol_H-M      P42/mmc
_cod_database_code               4514211