Connecting Wires: Photoinduced Electronic Structure Modulation in Metal-Organic Frameworks.
Dolgopolova, Ekaterina A.; Galitskiy, Vladimir A.; Martin, Corey R.; Gregory, Haley N.; Yarbrough, Brandon J.; Rice, Allison M.; Berseneva, Anna A.; Ejegbavwo, Otega A.; Stephenson, Kenneth S.; Kittikhunnatham, Preecha; Karakalos, Stavros G.; Smith, Mark D.; Greytak, Andrew B.; Garashchuk, Sophya; Shustova, Natalia B.; Journal of the American Chemical Society 141 (2019) 5350–5358; doi:10.1021/jacs.8b13853

data_4128381
_publ_section_title
;
 Connecting Wires: Photoinduced Electronic Structure Modulation in
 Metal-Organic Frameworks.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5350
_journal_page_last               5358
_journal_paper_doi               10.1021/jacs.8b13853
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C50 H28 Br2 N2 O8 Zn2'
_chemical_formula_sum            'C51 H28 Br2 N2 O9 Zn2'
_chemical_formula_weight         1103.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           47
_space_group_name_Hall           '-P 2 2'
_space_group_name_H-M_alt        'P m m m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-02 deposited with the CCDC.
2018-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.4319(4)
_cell_length_b                   15.7328(6)
_cell_length_c                   18.3308(7)
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.003
_cell_measurement_theta_min      2.202
_cell_volume                     3296.9(2)
_computing_cell_refinement       'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      301(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            77991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.105
_diffrn_reflns_theta_max         25.105
_diffrn_reflns_theta_min         1.294
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.6193
_exptl_absorpt_correction_T_min  0.4877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1005 before and 0.0649 after correction.
The Ratio of minimum to maximum transmission is 0.7875.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.556
_exptl_crystal_description       plate
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         3319
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0999P)^2^+1.2959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2938
_reflns_number_total             3319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b13853_si_003.cif
_cod_data_source_block           ead391rt_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4128381
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.705
_shelx_estimated_absorpt_t_min   0.627
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N1-C11A_$1 \\sim N1-C11B \\sim N1-C11B_$1 \\sim N1-C11A \\sim N1-C11A_$2 \\sim
N1-C11B_$3 \\sim N1-
 C11B_$2 \\sim N1-C11A_$3
 with sigma of 0.01
 C13-C12A_$2 \\sim C13-C12B_$3 \\sim C13-C12B_$2 \\sim C13-C12A_$3 \\sim
C13-C12A_$1 \\sim C13-
 C12B \\sim C13-C12B_$1 \\sim C13-C12A
 with sigma of 0.01
 C12B-C11B \\sim C12A_$1-C11A_$1 \\sim C12A_$3-C11A_$3 \\sim C12B_$2-C11B_$2
\\sim C12B_$3-
 C11B_$3 \\sim C12A_$2-C11A_$2 \\sim C12A-C11A \\sim C12B_$1-C11B_$1
 with sigma of 0.01
 C15A-C14 \\sim C15B-C14 \\sim C15B_$1-C14 \\sim C15A_$1-C14 \\sim C15A_$3-C14
\\sim C15A_$2-C14 ~
 C15B_$2-C14 \\sim C15B_$3-C14 \\sim C15A_$4-C14_$5 \\sim C15A_$6-C14_$5 \\sim
C15B_$6-C14_$5 ~
 C15B_$5-C14_$5 \\sim C15A_$5-C14_$5 \\sim C15A_$7-C14_$5 \\sim C15B_$7-C14_$5
\\sim C15B_$4-
 C14_$5
 with sigma of 0.01
 C15A-C15A_$6 \\sim C15B-C15B_$6 \\sim C15B_$1-C15B_$5 \\sim C15A_$1-C15A_$5
\\sim C15A_$3-
 C15A_$7 \\sim C15B_$3-C15B_$7 \\sim C15B_$2-C15B_$4 \\sim C15A_$2-C15A_$4
 with sigma of 0.01
3. Restrained planarity
 N1, C11A, C12A, C13
 with sigma of 0.01
4. Others
 Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=0.5*(1-FVAR(2))
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=0.5*FVAR(2)
 Sof(C15B)=Sof(H15B)=0.5*(1-FVAR(3))
 Sof(C15A)=Sof(H15A)=0.5*FVAR(3)
5.a Riding coordinates:
 C11A(H11A), C12A(H12A), C11B(H11B), C12B(H12B), C15A(H15A), C15B(H15B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_shelx_res_checksum              98365
_shelx_hkl_checksum              49986
_shelx_fab_checksum              56527
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'