Lanthanide-Porphyrin Hybrids: from Layered Structures to Metal-Organic Frameworks with Photophysical Properties
Jan Demel; Pavel Kubát; Franck Millange; Jérôme Marrot; Ivana Císařová; Kamil Lang; Inorganic Chemistry 52 (2013) 2779–2786; doi:10.1021/ic400182u

data_4334083
_publ_contact_author
;    
    Dr K. Lang
    Institute of Inorganic Chemistry of the AS CR, v.v.i.
      Husinec-Rez 1001
      250 68 Rez
      Czech Republic
;
_publ_contact_author_email       lang@iic.cas.cz
_publ_contact_author_fax         '420 220 941 502'
_publ_contact_author_phone       '420 266 172 193'
_publ_section_title
;
 Lanthanide-Porphyrin Hybrids: from Layered Structures to Metal-Organic
 Frameworks with Photophysical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2779
_journal_page_last               2786
_journal_paper_doi               10.1021/ic400182u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C88 H64 Eu6 N8 O34 S8'
_chemical_formula_weight         2945.71
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 124.2110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   45.950(2)
_cell_length_b                   9.1496(5)
_cell_length_c                   31.3267(15)
_cell_measurement_reflns_used    6102
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.32
_cell_volume                     10891.6(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22413
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.635
_exptl_absorpt_correction_T_max  0.8682
_exptl_absorpt_correction_T_min  0.5607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             5704
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.174
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+151.6774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                7497
_reflns_number_total             9559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400182u_si_002_1.cif
_cod_data_source_block           MOF-Eu-TPPS_dehydrated
_cod_database_code               4334083