An ultrastable porous metal‒organic framework luminescent switch towards aromatic compounds
Yi, Fei-Yan; Wang, Ying; Li, Jian-Ping; Wu, Dai; Lan, Ya-Qian; Sun, Zhong-Ming; Mater. Horiz. 2 (2015) 245–; doi:10.1039/C4MH00210E

data_1518341
_publ_section_title
;
 An ultrastable porous metal--organic framework luminescent switch towards
 aromatic compounds
;
_journal_issue                   2
_journal_name_full               'Mater. Horiz.'
_journal_page_first              245
_journal_paper_doi               10.1039/C4MH00210E
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C88 H92 Cd3 N8 O23'
_chemical_formula_weight         1966.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-31 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.347(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.136(9)
_cell_length_b                   20.048(6)
_cell_length_c                   15.849(4)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      1.23
_cell_volume                     9390(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex II CCD diffractometer '
_diffrn_measurement_method       'Mode of intensity measurement and scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23749
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M. (2008). SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         1.653
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.00010(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8371
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1738P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2592
_refine_ls_wR_factor_ref         0.2854
_reflns_number_gt                4758
_reflns_number_total             8371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4mh00210e2.cif
_cod_data_source_block           1-sr
_cod_depositor_comments          'Adding full bibliography for 1518341.cif.'
_cod_original_cell_volume        9390(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1518341