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_4514476
_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 unknown
_chemical_formula_moiety         'C92 H66 Mn6 N6 O43 P6'
_chemical_formula_sum            'C92 H66 Mn6 N6 O43 P6'
_chemical_formula_weight         2458.97
_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             2017-10-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   28.4208(8)
_cell_length_c                   34.8069(8)
_cell_measurement_reflns_used    4976
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.6070
_cell_measurement_theta_min      4.0120
_cell_volume                     20865.1(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_number            17753
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.213
_diffrn_reflns_theta_min         3.359
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.731
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.783
_exptl_crystal_description       block
_exptl_crystal_F_000             4976
_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         0.872
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.067(8&#x00A3;&#x00A9;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         17753
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0722
_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^)+(0.1167P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2024
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_full    0.811
_reflns_Friedel_fraction_max     0.768
_reflns_number_gt                8413
_reflns_number_total             17753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b19815_si_002.cif
_cod_data_source_block           1'
_cod_database_code               4514476
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              17057
_shelx_hkl_checksum              27127