A Guest-Responsive Fluorescent 3D Microporous Metal-Organic Framework Derived from a Long-Lifetime Pyrene Core
Kyriakos C. Stylianou; Romain Heck; Samantha Y. Chong; John Bacsa; James T. A. Jones; Yaroslav Z. Khimyak; Darren Bradshaw; Matthew J. Rosseinsky; Journal of the American Chemical Society 132 (2010) 4119–4130; doi:10.1021/ja906041f

data_4102163
_publ_section_title
;
 A Guest-Responsive Fluorescent 3D Microporous Metal-Organic Framework
 Derived from a Long-Lifetime Pyrene Core
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4119
_journal_page_last               4130
_journal_paper_doi               10.1021/ja906041f
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety
'(In 3+)2, (C44 H22 O8 4-), (O H 1-)2, (C3 N O H7)3, (H2 O)4'
_chemical_formula_sum            'C53 H53 In2 N3 O17'
_chemical_formula_weight         1233.62
_chemical_name_common            InPyrene
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-12-16 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   30.748(18)
_cell_length_b                   7.120(4)
_cell_length_c                   15.932(9)
_cell_measurement_reflns_used    1640
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.43
_cell_measurement_theta_min      2.87
_cell_volume                     3488(3)
_computing_cell_refinement       'SAINT v6.45a (Bruker, 2005)'
_computing_data_collection       'SMART v.5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT v6.45a (Bruker, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 diffractometer with APEX detector'
_diffrn_measurement_method       '\w scans with a narrow frame width'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS, Station 16.2SMX'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9248
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.9650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008-1 (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
SQUEEZE routine in PLATON calculates 317 electrons/cell, 
corresponding to
3 DMF and 4 H2O molecules per formula unit,
and was then used to remove their contributions 
towards the diffraction intensities in the final refinements. 

;
_refine_diff_density_max         1.769
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1823
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1173P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                1163
_reflns_number_total             1823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja906041f_si_003.cif
_cod_data_source_block           mjr593
_cod_database_code               4102163