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_4334084
_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_compound_source        'synthesized by the authors'
_chemical_formula_moiety
'Eu6, 2(C44 H26 N4 O12 S4), 14(H2 O), 8(H O), O'
_chemical_formula_sum            'C88 H88 Eu6 N8 O47 S8'
_chemical_formula_weight         3177.90
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.5630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   47.1489(12)
_cell_length_b                   10.9944(3)
_cell_length_c                   28.3561(8)
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.85
_cell_volume                     12656.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            101603
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    3.142
_exptl_absorpt_correction_T_max  0.7198
_exptl_absorpt_correction_T_min  0.4690
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       prism
_exptl_crystal_F_000             6216
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         1.325
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         14496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+62.0835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                11985
_reflns_number_total             14496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic400182u_si_002_2.cif
_cod_data_source_block           MOF-Eu-TPPS_as-prepared
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4334084