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_4301312
_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         'C42 H57 Dy2 N9 O18'
_chemical_formula_sum            'C42 H57 Dy2 N9 O18'
_chemical_formula_weight         1300.97
_chemical_name_common            'compound 5'
_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                100.9550(10)
_cell_angle_beta                 110.4500(10)
_cell_angle_gamma                99.9390(10)
_cell_formula_units_Z            1
_cell_length_a                   10.5059(9)
_cell_length_b                   11.1476(9)
_cell_length_c                   12.7931(10)
_cell_measurement_reflns_used    10725
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      1.76
_cell_volume                     1330.93(19)
_computing_data_collection       SMART
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean '8.192 pixels/mm'
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'BRUKER AXS SMART 1000'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0558
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17279
_diffrn_reflns_theta_full        29.94
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.861
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.665550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.384
_refine_diff_density_min         -2.091
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         7103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0689P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                5657
_reflns_number_total             7103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8017826_si_002_1.cif
_cod_data_source_block           5
_cod_database_code               4301312