Flexible Luminescent MOF: Trapping of Less Stable Conformation of Rotational Isomers, In Situ Guest-Responsive Turn-Off and Turn-On Luminescence and Mechanistic Study.
Khatua, Sajal; Biswas, Protap; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c02891

data_4517634
_publ_section_title
;
 Flexible Luminescent MOF: Trapping of Less Stable Conformation of
 Rotational Isomers, In Situ Guest-Responsive Turn-Off and Turn-On
 Luminescence and Mechanistic Study.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c02891
_journal_year                    2020
_chemical_formula_moiety
'C22 H17 Cu I N3 O, 0.36(C7 H5 N), 0.64(C7 H6 N)'
_chemical_formula_sum            'C29 H22.64 Cu I N4 O'
_chemical_formula_weight         633.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-03-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 113.0070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.2935(9)
_cell_length_b                   12.6330(5)
_cell_length_c                   17.7632(6)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.42
_cell_volume                     5017.9(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24478
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_min         2.422
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1423 before and 0.0847 after correction. The Ratio of minimum to maximum transmission is 0.6991. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             2517
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.098
_refine_diff_density_min         -4.974
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.00067(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+83.0086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3920
_reflns_number_total             4606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1X.cif
_cod_data_source_block           1x
_cod_database_code               4517634
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.618
_shelx_estimated_absorpt_t_min   0.523
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4A-C29B
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C23A) = Uanis(C25A)
Uanis(C25B) = Uanis(C24B)
Uanis(C23B) = Uanis(C25B)
Uanis(C26B) = Uanis(C28B) = Uanis(C24B)
Uanis(C25A) = Uanis(C24A)
Uanis(C27A) = Uanis(C25B)
Uanis(C28A) = Uanis(C27A)
Uanis(N4A) = Uanis(N2)
4. Others
 Fixed Sof: C29A(0.35839) N4B(0.35839) C23A(0.35839) H23A(0.35839)
 C24A(0.35839) H24A(0.35839) C25A(0.35839) H25A(0.35839) C26A(0.35839)
 C27A(0.35839) H27A(0.35839) C28A(0.35839) H28A(0.35839) C26B(0.64161)
 C27B(0.64161) H27B(0.64161) C28B(0.64161) C23B(0.64161) H23B(0.64161)
 C24B(0.64161) H24B(0.64161) C25B(0.64161) H25B(0.64161) C29B(0.64161)
 H29A(0.64161) H29B(0.64161) N4A(0.64161)
5.a Secondary CH2 refined with riding coordinates:
 C29B(H29A,H29B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C5(H5), C4(H4), C20(H20), C19(H19), C8(H8), C2(H2), C1(H1),
 C22(H22), C16(H16), C21(H21), C12(H12), C15(H15), C13(H13), C23A(H23A),
 C24A(H24A), C25A(H25A), C27A(H27A), C28A(H28A), C27B(H27B), C23B(H23B),
 C24B(H24B), C25B(H25B)
5.c Fitted hexagon refined as free rotating group:
 C23A(C24A,C25A,C26A,C27A,C28A), C26B(C27B,C28B,C23B,C24B,C25B)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_shelx_res_checksum              91722
_shelx_hkl_checksum              17875
_olex2_submission_special_instructions 'No special instructions were received'