Facile Fabrication of a Multifunctional Metal-Organic Framework-based Sensor Exhibiting Exclusive Solvochromic Behaviors toward Ketone Molecules.
Li, Bao; Chen, Xi; Hu, Peng; Kirchon, Angelo; Zhao, Yu-Meng; Pang, Jiandong; Zhang, Tianle; Zhou, Hong-Cai; ACS applied materials & interfaces 11 (2019) 8227–8233; doi:10.1021/acsami.8b19815

data_4514475
_publ_section_title
;
 Facile Fabrication of a Multifunctional Metal-Organic Framework-based
 Sensor Exhibiting Exclusive Solvochromic Behaviors toward Ketone
 Molecules.
;
_journal_issue                   8
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              8227
_journal_page_last               8233
_journal_paper_doi               10.1021/acsami.8b19815
_journal_volume                  11
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         '0.25(C336 H228 Mn24 N24 O164 P24)'
_chemical_formula_sum            'C84 H57 Mn6 N6 O41 P6'
_chemical_formula_weight         2321.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-01-26
_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            4
_cell_length_a                   20.538(10)
_cell_length_b                   29.027(13)
_cell_length_c                   34.825(15)
_cell_measurement_reflns_used    3347
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.75
_cell_measurement_theta_min      2.13
_cell_volume                     20761(16)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24337
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        17.370
_diffrn_reflns_theta_max         17.370
_diffrn_reflns_theta_min         1.169
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_correction_T_min  0.9165
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            coloress
_exptl_crystal_density_diffrn    0.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangle
_exptl_crystal_F_000             4684
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 1421 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         6244
_refine_ls_number_restraints     422
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0933
_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^)+(0.1893P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2452
_refine_ls_wR_factor_ref         0.2677
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                4239
_reflns_number_total             6244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b19815_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        20760(16)
_cod_database_code               4514475
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.916
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C23-C22
 1.5 with sigma of 0.01
 C1-C2
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C39 \\sim C37 \\sim C41 \\sim C42 \\sim C35 \\sim C32 \\sim C31 \\sim C22 \\sim
C34 \\sim C30 \\sim C5 \\sim C4 \\sim C40 \\sim C36 \\sim C13 \\sim C38 \\sim
C16 \\sim C28 \\sim C26 \\sim C27 \\sim C1 \\sim C23 \\sim C14 \\sim C15 \\sim
C17 \\sim C12 \\sim C6 \\sim C24 \\sim C9 \\sim C8 \\sim C11 \\sim C7 \\sim C20
\\sim C21 \\sim C10 \\sim C19 \\sim C33 \\sim C2 \\sim C25 \\sim C18 \\sim C29
\\sim C3: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O14) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C27) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9)
\\sim Ueq: with sigma of 0.0025 and sigma for terminal atoms of 0.005
Uanis(C26) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O17) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O14)
\\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O16) \\sim Ueq,
Uanis(O18) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O4)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O9) \\sim Ueq,
Uanis(O3) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O1) \\sim
Ueq, Uanis(O19) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O20) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H21A(0.5)
5.a Riding coordinates:
 O20(H21A,H20A,H20B)
5.b Secondary CH2 refined with riding coordinates:
 O19(H19A,H19B)
5.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C41(H41), C42(H42), C35(H35), C32(H32), C31(H31), C34(H34), C4(H4),
 C13(H13), C38(H38), C28(H28), C27(H27), C14(H14), C17(H17), C6(H6), C24(H24),
 C11(H11), C7(H7), C20(H20), C21(H21), C10(H10), C25(H25), C18(H18), C3(H3)
;
_shelx_res_checksum              88568
_shelx_hkl_checksum              63318
_olex2_submission_special_instructions 'No special instructions were received'