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_4517628
_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 H34 Cu2 I2 N6 O2, 2(C6 H7 N)'
_chemical_formula_sum            'C56 H48 Cu2 I2 N8 O2'
_chemical_formula_weight         1245.90
_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   mixed
_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                109.965(4)
_cell_angle_beta                 89.613(4)
_cell_angle_gamma                114.963(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5064(12)
_cell_length_b                   13.6759(12)
_cell_length_c                   17.5120(16)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.37
_cell_volume                     2518.8(4)
_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      100.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_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     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8943
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         2.037
_exptl_absorpt_coefficient_mu    2.121
_exptl_absorpt_correction_T_max  0.745211
_exptl_absorpt_correction_T_min  0.486962
_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 37291 reflections, Rint = 0.0545
 (24792 with I > 3sig(I), Rint = 0.0504)
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         8943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0221P)^2^+13.3524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7041
_reflns_number_total             8943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1W.cif
_cod_data_source_block           1w
_cod_database_code               4517628
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.484
_shelx_estimated_absorpt_t_min   0.449
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5485(13)
 0.4515(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Rotating group:
 N7(H7A,H7B), N8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C21(H21), C2(H2), C20(H20), C36(H36), C8(H8), C10(H10),
 C1(H1), C35(H35), C37(H37), C34(H34), C19(H19), C22(H22), C16(H16), C32(H32),
 C30(H30), C39(H39), C13(H13), C24(H24), C23(H23), C27(H27), C42(H42), C55(H55),
  C43(H43), C15(H15), C40(H40), C50(H50), C56(H56), C26(H26), C12(H12),
 C49(H49), C47(H47), C53(H53), C52(H52), C45(H45), C54(H54), C46(H46)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C44(H44A,H44B,H44C)
;
_shelx_res_checksum              49622
_shelx_hkl_checksum              67238
_olex2_submission_special_instructions 'No special instructions were received'