A Flexible Fluorescent SCC-MOF for Switchable Molecule Identification and Temperature Display
Dong, Xi-Yan; Huang, Hui-Lin; Wang, Jia-Yin; Li, Hai-Yang; Zang, Shuang-Quan; Chemistry of Materials 30 (2018) 2160–; doi:10.1021/acs.chemmater.8b00611

data_4002896
_publ_section_title
;
 A Flexible Fluorescent SCC-MOF for Switchable Molecule Identification and
 Temperature Display
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2160
_journal_paper_doi               10.1021/acs.chemmater.8b00611
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety         'C60 H82 Ag10 F6 N4 O10 P2 S6'
_chemical_formula_sum            'C60 H82 Ag10 F6 N4 O10 P2 S6'
_chemical_formula_weight         2466.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-27
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_cell_angle_alpha                62.3800(10)
_cell_angle_beta                 88.5640(10)
_cell_angle_gamma                79.8540(10)
_cell_formula_units_Z            1
_cell_length_a                   11.98180(10)
_cell_length_b                   14.1400(2)
_cell_length_c                   14.2552(2)
_cell_measurement_reflns_used    13158
_cell_measurement_temperature    190.00(10)
_cell_measurement_theta_max      72.6080
_cell_measurement_theta_min      3.5040
_cell_volume                     2102.02(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      190.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w      6.00  81.00   0.25    0.25    --   45.20  82.00 150.00  300
  2  \w     -6.00  72.00   0.25    0.25    --   45.20 -57.00 -60.00  312
  3  \w      4.00 126.00   0.25    0.25    --   45.20  82.00-150.00  488
  4  \w     16.00 124.00   0.25    0.25    --   45.20  57.00 120.00  432
  5  \w    108.00 134.00   0.25    0.25    --   45.20  82.00 150.00  104
  6  \w     42.00  87.00   0.25    0.25    --   45.20  38.00  90.00  180
  7  \w    119.00 164.00   0.25    0.30    --  100.80  45.00-150.00  180
  8  \w     71.00 104.00   0.25    0.30    --  100.80  45.00-150.00  132
  9  \w     11.00 141.00   0.25    0.30    --  100.80 -82.00 -90.00  520
 10  \w     11.00 132.00   0.25    0.30    --  100.80 -61.00 -90.00  484
 11  \w     74.00 130.00   0.25    0.30    --  100.80 -82.00 150.00  224
 12  \w    102.00 190.00   0.25    0.30    --  100.80  45.00   0.00  352
 13  \w     40.00  81.00   0.25    0.30    --  100.80 -77.00 120.00  164
 14  \w     93.00 138.00   0.25    0.30    --  100.80 -77.00 120.00  180
 15  \w     74.00 132.00   0.25    0.30    --  100.80 -82.00  60.00  232
 16  \w     73.00 133.00   0.25    0.30    --  100.80 -82.00 -30.00  240
 17  \w     71.00 175.00   0.25    0.30    --  100.80  45.00  90.00  416
 18  \w     17.00  70.00   0.25    0.30    --  100.80 -82.00 150.00  212
 19  \w    100.00 190.00   0.25    0.30    --  100.80  45.00 -30.00  360
 20  \w     13.00  70.00   0.25    0.30    --  100.80 -82.00  60.00  228
 21  \w     70.00 158.00   0.25    0.30    --  100.80  45.00 120.00  352
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0364907000
_diffrn_orient_matrix_UB_12      0.1240839000
_diffrn_orient_matrix_UB_13      -0.0656869000
_diffrn_orient_matrix_UB_21      -0.1084846000
_diffrn_orient_matrix_UB_22      -0.0045725000
_diffrn_orient_matrix_UB_23      0.0611120000
_diffrn_orient_matrix_UB_31      0.0635027000
_diffrn_orient_matrix_UB_32      0.0155745000
_diffrn_orient_matrix_UB_33      0.0830060000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17491
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        64.988
_diffrn_reflns_theta_max         64.988
_diffrn_reflns_theta_min         3.507
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
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    1.948
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.508
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0665P)^2^+8.3161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6098
_reflns_number_total             7075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b00611_si_003.cif
_cod_data_source_block           ag10bpy_dry_190k
_cod_depositor_comments
'Adding full bibliography for 4002893--4002902.cif.'
_cod_database_code               4002896
_chemical_oxdiff_formula         'C H O N S Ag'
_reflns_odcompleteness_completeness 98.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 F3-C30 \\sim F1B-C30 \\sim F2B-C30 \\sim F1-C30 \\sim F3B-C30 \\sim F2-C30
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F1B \\sim F2 \\sim F2B \\sim F3 \\sim F3B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F3) \\sim Ueq, Uanis(F1B) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3B)
\\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: F1(0.75) F1B(0.25) F2(0.75) F2B(0.25) F3(0.75) F3B(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
 C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
5.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C)
5.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
comments: The relatively large space in this structures brought the 
disorder of the terminal group trifluoroacetate anion. 
The atoms F1, F2, and F3 of the trifluoroacetic acid anions were 
located at two orientations with a fixed occupancy ratio of 0.75:0.25. 
Their ADP and relevant C&#x00A8;CF bond lengths were restrained 
by "ISOR 0.01" , "SIMU 0.01" and "SADI 0.01", respectively.
;
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.228
_oxdiff_exptl_absorpt_empirical_full_min 0.617