An electron-transfer photochromic crystalline MOF accompanying photoswitchable luminescence in a host‒guest system
Liu, YuShuang; Luo, Yu Hui; Li, Li; Zhang, Hong; Photochem. Photobiol. Sci.  (2017) –; doi:10.1039/C7PP00002B

data_1545313
_publ_section_title
;
 An electron-transfer photochromic crystalline MOF accompanying
 photoswitchable luminescence in a host--guest system
;
_journal_name_full               'Photochem. Photobiol. Sci.'
_journal_paper_doi               10.1039/C7PP00002B
_journal_year                    2017
_chemical_formula_moiety         'C20 H4 O16 Zn3, 2(C2 H8 N)'
_chemical_formula_sum            'C24 H20 N2 O16 Zn3'
_chemical_formula_weight         788.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-09-14
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-09-18 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3929(6)
_cell_length_b                   17.8516(8)
_cell_length_c                   26.7111(11)
_cell_measurement_reflns_used    3984
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      29.2025
_cell_measurement_theta_min      2.9256
_cell_volume                     6863.1(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega   36.00   82.00   1.0000   45.0500
omega____ theta____ kappa____ phi______ frames
    -       11.9127    0.0000  -30.0000 46

  2 omega  -65.00    0.00   1.0000   45.0500
omega____ theta____ kappa____ phi______ frames
    -       11.9127    0.0000  -30.0000 65
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0352142000
_diffrn_orient_matrix_UB_12      -0.0145238000
_diffrn_orient_matrix_UB_13      0.0158437000
_diffrn_orient_matrix_UB_21      -0.0150056000
_diffrn_orient_matrix_UB_22      0.0369808000
_diffrn_orient_matrix_UB_23      0.0054544000
_diffrn_orient_matrix_UB_31      -0.0310240000
_diffrn_orient_matrix_UB_32      -0.0013883000
_diffrn_orient_matrix_UB_33      -0.0205883000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18081
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.931
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7193
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0823P)^2^+0.8748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5019
_reflns_number_total             7193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7pp00002b2.cif
_cod_data_source_block           160316-zh04-lbb_sq
_cod_database_code               1545313
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C28
 1.4 with sigma of 0.02
 N2-C26
 1.4 with sigma of 0.02
 N2-C27
 1.4 with sigma of 0.02
 C26-C27
 2.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(N2) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 N3, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C26, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H26A(0.5) H26B(0.5) H26C(0.5) H27A(0.5)
 H27B(0.5) H27C(0.5)
6.a Riding coordinates:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C)
6.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C12(H12), C16(H16), C17(H17), C22(H22), C23(H23)
;
_shelx_fab_checksum              6310
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'