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_4517636
_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         'C44 H33 Cu2 I2 N6 O2, 2(C H Cl3)'
_chemical_formula_sum            'C46 H36 Cl6 Cu2 I2 N6 O2'
_chemical_formula_weight         1298.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-04-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                68.76(2)
_cell_angle_beta                 74.17(2)
_cell_angle_gamma                66.27(2)
_cell_formula_units_Z            2
_cell_length_a                   12.166(4)
_cell_length_b                   13.376(5)
_cell_length_c                   18.035(5)
_cell_measurement_reflns_used    6826
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.39
_cell_volume                     2476.3(15)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 0.961
_diffrn_measured_fraction_theta_max 0.947
_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_unetI/netI     0.1345
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8187
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.438
_diffrn_reflns_theta_min         1.225
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.473
_exptl_absorpt_correction_T_max  0.745217
_exptl_absorpt_correction_T_min  0.425363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 29168 reflections, Rint = 0.1165
 (12431 with I > 3sig(I), Rint = 0.0756)
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_refine_diff_density_max         3.509
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.2030
_refine_ls_R_factor_gt           0.1083
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2767
_refine_ls_wR_factor_ref         0.3533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4960
_reflns_number_total             8187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1N.cif
_cod_data_source_block           1n
_cod_original_cell_volume        2476.5(15)
_cod_database_code               4517636
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.487
_shelx_estimated_absorpt_t_min   0.470
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.546(3)
 0.454(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C10) = Uanis(C23)
Uanis(C39) = Uanis(C35)
Uanis(C41) = Uanis(C2)
Uanis(C9) = Uanis(C24)
4.a Ternary CH refined with riding coordinates:
 C46(H46), C45(H45)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C36(H36), C21(H21), C26(H26), C2(H2), C37(H37), C40(H40), C42(H42),
 C27(H27), C7(H7), C43(H43), C39(H39), C1(H1), C34(H34), C9(H9), C13(H13),
 C0AA(H0AA), C20(H20), C23(H23), C17(H17), C35(H35), C24(H24), C15(H15),
 C14(H14), C18(H18), C4(H4), C12(H12)
4.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              75865
_shelx_hkl_checksum              66616
_olex2_submission_special_instructions 'No special instructions were received'