'Eye' of the molecule-a viewpoint.
Lee, Seungkyu; Yaghi, Omar M.; Faraday discussions 231 (2021) 145–149; doi:10.1039/d1fd00032b

data_1563957
_publ_section_title
;
 'Eye' of the molecule-a viewpoint.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              145
_journal_page_last               149
_journal_paper_doi               10.1039/d1fd00032b
_journal_volume                  231
_journal_year                    2021
_chemical_formula_moiety         '0.25(C64 H32 O63.76 Zr12)'
_chemical_formula_sum            'C16 H8 O16 Zr3'
_chemical_formula_weight         729.88
_chemical_name_systematic        MOF-711
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc27sygg
_audit_creation_date             2021-04-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-04-23 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4687(15)
_cell_length_b                   14.8959(17)
_cell_length_c                   21.264(2)
_cell_measurement_reflns_used    4657
_cell_measurement_temperature    100
_cell_measurement_theta_max      53.2
_cell_measurement_theta_min      4.2
_cell_volume                     4266.2(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49267
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         29.777
_diffrn_reflns_theta_min         1.820
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.6540
_exptl_absorpt_correction_T_min  0.5360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1616 before'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_preparation       'Solvothermal crystallization'
_exptl_crystal_recrystallization_method '120 C'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.00200(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0702P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3700
_reflns_number_total             4831
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1fd00032b2.cif
_cod_data_source_block           mof_711
_cod_depositor_comments          'Adding full bibliography for 1563957.cif.'
_cod_database_code               1563957
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.953
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O4)
Uanis(O2) = Uanis(O1)
3. Others
 Sof(O3)=1-FVAR(1)
 Sof(O4)=FVAR(1)
 Sof(O1)=1-FVAR(2)
 Sof(O2)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C5(H5), C3(H3)
;
_olex2_exptl_crystal_mounting_method 'The crystals was pick up with oil.'
_olex2_submission_original_sample_id MOF_711
_olex2_submission_special_instructions 'No special instructions were received'