The interaction of rare earth chlorides with 4,4'-bipyridine for the reversible formation of template based luminescent Ln-N-MOFs.
Höller, Christoph J; Mai, Marit; Feldmann, Claus; Müller-Buschbaum, Klaus; Dalton transactions (Cambridge, England : 2003) 39 (2010) 461–468; doi:10.1039/b911460b

data_7024134
_publ_section_title
;
 The interaction of rare earth chlorides with 4,4'-bipyridine for the
 reversible formation of template based luminescent Ln-N-MOFs.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              461
_journal_page_last               468
_journal_paper_doi               10.1039/b911460b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         2-infinite[Pr2Cl6(C10H8N2)3](C10H8N2)2
_chemical_formula_sum            'C25 H20 Cl3 N5 Pr'
_chemical_formula_weight         637.72
_chemical_name_common
;2D-(Hexakis-chloro-tris-(4,4-bipyridino)-di-
praseodymium(iii))-di-4,4-bipridine
;
_chemical_name_systematic
;
2D-[Hexakis-chloro-tris-(4,4-bipyridino)-di-praseodymium(III)]-di-4,4-bipridine
;
_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                103.24(3)
_cell_angle_beta                 100.13(3)
_cell_angle_gamma                101.10(3)
_cell_formula_units_Z            2
_cell_length_a                   10.939(2)
_cell_length_b                   10.992(2)
_cell_length_c                   11.833(2)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.0
_cell_measurement_theta_min      5.5
_cell_volume                     1322.6(5)
_computing_cell_refinement       'STOE SOFTWARE'
_computing_data_collection       'STOE SOFTWARE'
_computing_data_reduction        'STOE SOFTWARE'
_computing_molecular_graphics    POVRAY
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       '1.5 deg phi 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  0.0890
_diffrn_reflns_av_sigmaI/netI    0.1412
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10976
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.5
_exptl_absorpt_coefficient_mu    2.167
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square pillar'
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.425
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                3769
_reflns_number_total             4939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911460b.txt
_cod_data_source_block           2
_cod_original_cell_volume        1322.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024134