Coordination-Driven Fluorescent J-Aggregates in a Perylenetetracarboxylate-Based MOF: Permanent Porosity and Proton Conductivity
Sikdar, Nivedita; Dutta, Dipak; Haldar, Ritesh; Ray, Turjya; Hazra, Arpan; Bhattacharyya, Aninda Jiban; Maji, Tapas Kumar; The Journal of Physical Chemistry C 120 (2016) 13622–; doi:10.1021/acs.jpcc.6b04347

data_1543471
_publ_section_title
;
 Coordination-Driven Fluorescent J-Aggregates in a
 Perylenetetracarboxylate-Based MOF: Permanent Porosity and Proton
 Conductivity
;
_journal_issue                   25
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              13622
_journal_paper_doi               10.1021/acs.jpcc.6b04347
_journal_volume                  120
_journal_year                    2016
_chemical_formula_sum            'C24 H8.75 K4 O9.125'
_chemical_formula_weight         599.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.884(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.700(5)
_cell_length_b                   14.543(5)
_cell_length_c                   22.914(5)
_cell_measurement_reflns_used    3826
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.3
_cell_volume                     4810(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT  A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            83984
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_correction_T_min  0.9107
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal shaped'
_exptl_crystal_F_000             2414
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.606
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         8513
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0726
_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^)+(0.1172P)^2^+17.8305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2115
_reflns_number_gt                7391
_reflns_number_total             8513
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jp6b04347_si_002.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1543471.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C48 H17.50 K8 O18.25'
_cod_database_code               1543471