A mixed-valence lanthanide metal‒organic framework, templated by 2,2′-bipyridine formed in situ reaction: synthesis, structure, and luminescent properties
Cai, Bowei; Ren, Yanwei; Jiang, Huanfeng; Zheng, De; Shi, Dabin; Qian, Yuying; Chen, Jun; CrystEngComm 14 (2012) 5285–; doi:10.1039/c2ce25160d

data_7208198
_publ_section_title
;
 A mixed-valence lanthanide metal--organic framework, templated by
 2,2&#x2032;-bipyridine formed in situ reaction: synthesis, structure, and
 luminescent properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5285
_journal_paper_doi               10.1039/c2ce25160d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C85 H58 Dy3 N9 O19'
_chemical_formula_sum            'C85 H58 Dy3 N9 O19'
_chemical_formula_weight         1996.90
_chemical_name_common            (bpy)0.5(Dy3(ip)4(phen)4(H2O))2H2O
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                86.72(3)
_cell_angle_beta                 79.10(3)
_cell_angle_gamma                77.04(3)
_cell_formula_units_Z            2
_cell_length_a                   13.576(3)
_cell_length_b                   17.145(3)
_cell_length_c                   18.090(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4028.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30959
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    2.830
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1962
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.667
_refine_diff_density_min         -2.714
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         18206
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0803
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                8872
_reflns_number_total             18206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25160d.txt
_cod_data_source_block           (bpy)0.5[Dy3(ip)4(phen)4(H2O)]2H2O
_cod_original_cell_volume        4028.8(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208198