3-D Lanthanide Metal-Organic Frameworks: Structure, Photoluminescence, and Magnetism
Cory A. Black; José Sánchez Costa; Wen Tian Fu; Chiara Massera; Olivier Roubeau; Simon J. Teat; Guillem Aromí; Patrick Gamez; Jan Reedijk; Inorganic Chemistry 48 (2009) 1062–1068; doi:10.1021/ic8017826

data_4301314
_publ_contact_author             'Reedijk, J.'
_publ_contact_author_email       reedijk@chem.leidenuniv.nl
_publ_section_title
;
3-D Lanthanide Metal-Organic Frameworks: Structure, Photoluminescence, and
Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1062
_journal_page_last               1068
_journal_paper_doi               10.1021/ic8017826
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C39 H50 Eu2 N8 O17'
_chemical_formula_sum            'C39 H50 Eu2 N8 O17'
_chemical_formula_weight         1206.80
_chemical_name_common            'compound 2.2dmf'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.237(2)
_cell_angle_beta                 110.087(2)
_cell_angle_gamma                99.626(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4692(6)
_cell_length_b                   11.2307(7)
_cell_length_c                   12.7358(8)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.30
_cell_measurement_theta_min      3.12
_cell_volume                     1334.08(14)
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'SIR97 through WinGX'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19042
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         33.60
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.991
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004/1 Bruker AXS, Madison, WI, US'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.560
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7929
_refine_ls_number_restraints     499
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0506
_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^)+(0.1076P)^2^+0.2364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                7327
_reflns_number_total             7929
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic8017826_si_002_3.cif
_cod_data_source_block           2.2dmf
_cod_database_code               4301314