A family of 3D lanthanide organic frameworks with tunable luminescence and slow magnetic relaxation
Li, Qipeng; Du, Shaowu; RSC Adv.  (2015) –; doi:10.1039/C4RA14939D

data_7219242
_publ_section_title
;
 A family of 3D lanthanide organic frameworks with tunable luminescence
 and slow magnetic relaxation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA14939D
_journal_year                    2015
_chemical_formula_sum            'C45 H50 Dy2 N5 O22'
_chemical_formula_weight         1337.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_audit_update_record
;
2013-09-02 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.357(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.405(3)
_cell_length_b                   14.705(4)
_cell_length_c                   13.388(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2603.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19652
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.931
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1326
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5951
_refine_ls_number_restraints     325
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+14.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                5523
_reflns_number_total             5951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra14939d2.cif
_cod_data_source_block           3-Dy
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7219242