Bioinspired Metal-Organic Framework Catalysts for Selective Methane Oxidation to Methanol.
Baek, Jayeon; Rungtaweevoranit, Bunyarat; Pei, Xiaokun; Park, Myeongkee; Fakra, Sirine C.; Liu, Yi-Sheng; Matheu, Roc; Alshmimri, Sultan A.; Alshehri, Saeed; Trickett, Christopher A.; Somorjai, Gabor A.; Yaghi, Omar M.; Journal of the American Chemical Society 140 (2018) 18208–18216; doi:10.1021/jacs.8b11525

data_4133594
_publ_section_title
;
 Bioinspired Metal-Organic Framework Catalysts for Selective Methane
 Oxidation to Methanol.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18208
_journal_page_last               18216
_journal_paper_doi               10.1021/jacs.8b11525
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C2.13 H0.5 O2.71 Zr0.5, 0.04(O)'
_chemical_formula_sum            'C2.13 H0.5 O2.71 Zr0.5'
_chemical_formula_weight         115.01
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-07-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            192
_cell_length_a                   35.0494(9)
_cell_length_b                   35.0494(9)
_cell_length_c                   35.0494(9)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.451
_cell_measurement_theta_min      2.401
_cell_volume                     43056.8(19)
_computing_cell_refinement       'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 Bruker-AXS, Madison WI'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8856
_diffrn_reflns_av_R_equivalents  0.2439
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            141062
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        32.097
_diffrn_reflns_theta_max         33.771
_diffrn_reflns_theta_min         2.048
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1784 before and 0.0766 after correction. The Ratio of minimum to maximum transmission is 0.8629. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    0.852
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             10548
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         2137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0643
_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^)+(0.1192P)^2^+695.1917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1549
_reflns_number_total             2137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b11525_si_002.cif
_cod_data_source_block           MOF-808-His
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        43057(3)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'C2.13 H0.50 O2.71 Zr0.50'
_cod_database_code               4133594
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.968
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(O4B)=1-FVAR(1)
 Sof(C4)=Sof(C5)=0.5*FVAR(2)
 Sof(O4A)=FVAR(1)
 Fixed Sof: O3A(0.25) O2B(0.08333) O2A(0.08333) O3B(0.25) O0AA(0.03891)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_olex2_submission_original_sample_id 808His
_olex2_submission_special_instructions 'No special instructions were received'