Plasmon-Enhanced Photocatalytic CO2 Conversion within Metal-Organic Frameworks under Visible Light.
Choi, Kyung Min; Kim, Dohyung; Rungtaweevoranit, Bunyarat; Trickett, Christopher A.; Barmanbek, Jesika Trese Deniz; Alshammari, Ahmad S.; Yang, Peidong; Yaghi, Omar M.; Journal of the American Chemical Society 139 (2017) 356–362; doi:10.1021/jacs.6b11027

data_4125373
_publ_section_title
;
 Plasmon-Enhanced Photocatalytic CO2 Conversion within Metal-Organic
 Frameworks under Visible Light.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              356
_journal_page_last               362
_journal_paper_doi               10.1021/jacs.6b11027
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'0.25(C323.52 H112 Cl2.88 N12.48 O128 Re3.12 Zr24), 2(C6 N1.2 O2)'
_chemical_formula_sum            'C92.88 H28 Cl0.72 N5.52 O36 Re0.78 Zr6'
_chemical_formula_weight         2515.13
_chemical_name_common            Re3-MOF
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-11-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.7213(8)
_cell_length_b                   26.7213(8)
_cell_length_c                   26.7213(8)
_cell_measurement_reflns_used    7083
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.350
_cell_measurement_theta_min      24.786
_cell_volume                     19079.8(10)
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_molecular_graphics
;
Bruker SHELXTL Bruker-AXS, Madison WI
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
and local programs
;
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.1671
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51150
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.805
_diffrn_reflns_theta_max         25.907
_diffrn_reflns_theta_min         2.350
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1498 before and 0.0968 after correction.
The Ratio of minimum to maximum transmission is 0.8890.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_description       Block
_exptl_crystal_F_000             4891
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         782
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0631
_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^)+(0.1536P)^2^+251.8125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                669
_reflns_number_total             782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b11027_si_002.cif
_cod_data_source_block           Re3-MOF
_cod_depositor_comments          'Adding full bibliography for 4125373.cif.'
_cod_original_cell_volume        19079.8(17)
_cod_database_code               4125373
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.979
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Shared sites
{C4, N1}
3. Restrained distances
 C9-C8
 1.54 with sigma of 0.01
 C8-N2
 1.47 with sigma of 0.01
 N2-C9
 2.46 with sigma of 0.02
 C7-N2
 1.47 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O2A) = Uanis(O2B)
Uanis(C4) = Uanis(N1)
5. Others
 Fixed Sof: O2A(0.08333) O2B(0.08333) H2B(0.08333) O3(0.08333) Re1(0.01625)
 C3(0.5) H3(0.5) C4(0.435) N1(0.065) C6(0.05) N2(0.05) C8(0.05) C9(0.1)
 C7(0.05) Cl1(0.015)
 Fixed X: C6(0.120001)
 Fixed Y: C6(0.120001)
 Fixed Z: C6(0.151301)
6.a Riding coordinates:
 O2B(H2B), C3(H3)
;
_shelx_res_checksum              26183
_shelx_hkl_checksum              57252
_olex2_submission_special_instructions 'No special instructions were received'