Metal-Organic Framework (MOF) Defects under Control: Insights into the Missing Linker Sites and Their Implication in the Reactivity of Zirconium-Based Frameworks.
Gutov, Oleksii V.; Hevia, Miguel González; Escudero-Adán, Eduardo C; Shafir, Alexandr; Inorganic chemistry 54 (2015) 8396–8400; doi:10.1021/acs.inorgchem.5b01053

data_4344088
_publ_section_title
;
 Metal-Organic Framework (MOF) Defects under Control: Insights into the
 Missing Linker Sites and Their Implication in the Reactivity of
 Zirconium-Based Frameworks.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8396
_journal_page_last               8400
_journal_paper_doi               10.1021/acs.inorgchem.5b01053
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C84 H48 O32 Zr6'
_chemical_formula_weight         2116.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.812(2)
_cell_length_b                   26.812(2)
_cell_length_c                   26.812(2)
_cell_measurement_temperature    100(2)
_cell_volume                     19275(2)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 200
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1637
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            36396
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.133
_diffrn_reflns_theta_min         2.519
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_current           24
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.729
_exptl_crystal_description       Unknown
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
TITL AGx97_67  F m -3 m     R = 0.07
CELL   26.8120   26.8120   26.8120     90.00     90.00     90.00
SPGR Fm-3m
Q101 0.407 0.093 0.093 !       3.46 eA-3
Q102 0.093 0.500 0.000 !       2.41 eA-3
C103 0.633 0.133 0.133 !       2.22 eA-3
C104 0.329 0.148 0.170 !       1.67 eA-3
C105 0.270 0.500 0.000 !       1.58 eA-3
C106 0.385 0.115 0.115 !       1.33 eA-3
C107 0.819 0.228 0.177 !       1.22 eA-3
C108 0.649 0.352 0.148 !       1.20 eA-3
C109 0.288 0.212 0.212 !       1.08 eA-3
C110 0.866 0.134 0.134 !       1.01 eA-3
C111 0.298 0.181 0.181 !       1.01 eA-3
C112 0.815 0.256 0.189 !       0.97 eA-3
Q113 0.592 0.188-0.002 !       0.95 eA-3
Q114 0.156 0.484 0.156 !       0.93 eA-3
C115 0.823 0.041 0.041 !       0.92 eA-3
C116 0.235 0.235 0.235 !       0.89 eA-3
C117 0.934 0.174 0.066 !       0.89 eA-3
C118 0.500 0.500 0.000 !       0.89 eA-3
C119 0.868 0.272 0.157 !       0.88 eA-3
Q120 0.572 0.133-0.001 !       0.87 eA-3
C121 0.925 0.208 0.077 !       0.86 eA-3
C122 0.348 0.209 0.186 !       0.85 eA-3
C123 0.839 0.163 0.193 !       0.84 eA-3
C124 0.554 0.296 0.058 !       0.84 eA-3
C125 0.750 0.209 0.209 !       0.83 eA-3
C126 0.895 0.136 0.098 !       0.82 eA-3
C127 0.164 0.235 0.166 !       0.79 eA-3
C128 0.183 0.183 0.183 !       0.78 eA-3
C129 0.685 0.311 0.120 !       0.78 eA-3
C130 0.849 0.206 0.194 !       0.76 eA-3
C131 0.789 0.135 0.135 !       0.75 eA-3
Q132 0.357 0.211-0.003 !       0.73 eA-3
C133 0.158 0.342 0.232 !       0.72 eA-3
C134 0.354 0.500 0.000 !       0.72 eA-3
C135 0.680 0.116 0.194 !       0.71 eA-3
Q136 1.000 0.500 0.000 !       0.71 eA-3
Q137 0.021 0.275 0.225 !       0.70 eA-3
C138 0.014 0.164 0.000 !       0.69 eA-3
C139 0.821 0.120 0.108 !       0.67 eA-3
C140 0.036 0.036 0.036 !       0.66 eA-3
C141 0.792 0.022 0.054 !       0.66 eA-3
C142 0.168 0.250 0.250 !       0.64 eA-3
C143 0.138 0.141 0.091 !       0.64 eA-3
C144 0.371 0.257 0.157 !       0.64 eA-3
C145 0.282 0.214 0.148 !       0.61 eA-3
Q146 0.540 0.040 0.040 !       0.61 eA-3
C147 0.796 0.134 0.167 !       0.60 eA-3
Q148 0.414 0.064 0.064 !       0.59 eA-3
Q149 0.086 0.936 0.436 !       0.59 eA-3
Q150 0.586 0.936 0.936 !       0.59 eA-3
C151 0.963 0.155 0.078 !       0.59 eA-3
C152 0.668 0.403 0.097 !       0.59 eA-3
C153 0.492 0.348 0.152 !       0.58 eA-3
C154 0.376 0.125 0.234 !       0.56 eA-3
Q155 0.500 0.365 0.179 !       0.56 eA-3
C156 0.274 0.279 0.196 !       0.55 eA-3
C157 0.236 0.265 0.139 !       0.55 eA-3
Q158 0.500 0.099 0.229 !       0.54 eA-3
C159 0.538 0.483 0.017 !       0.54 eA-3
C160 0.131 0.147 0.177 !       0.53 eA-3
C161 0.599 0.248 0.100 !       0.53 eA-3
C162 0.282 0.266 0.154 !       0.53 eA-3
C163 0.587 0.391 0.096 !       0.53 eA-3
Q164 0.500 0.095 0.046 !       0.52 eA-3
C165 0.781 0.391 0.219 !       0.51 eA-3
C166 0.295 0.250 0.250 !       0.51 eA-3
Q167 1.000 0.255 0.181 !       0.51 eA-3
Q168 0.076 0.311 0.202 !       0.50 eA-3
Q169 0.465 0.244 0.177 !       0.50 eA-3
;
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1125
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0755P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                805
_reflns_number_total             1125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01053_si_002.cif
_cod_data_source_block           agx97_67_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4344088.cif.
;
_cod_original_cell_volume        19275(5)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               4344088
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.933
_shelxl_version_number           2014-3
_shelx_res_checksum              27261
_shelx_hkl_checksum              32073
_shelx_fab_checksum              8561
_platon_squeeze_void_probe_radius 1.20