Synthesis and Characterization of a Praseodymium‒Adipate Framework Templated with 1,2-bis(4-Pyridyl)ethane: Host‒Guest Interactions and Structural Survey
Lill, Daniel T. de; Cahill, Christopher L.; Crystal Growth & Design 7 (2007) 2390–; doi:10.1021/cg700741v

data_4504465
_publ_section_title
;
 Synthesis and Characterization of a Praseodymium--Adipate Framework
 Templated with 1,2-bis(4-Pyridyl)ethane: Host--Guest Interactions and
 Structural Survey
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2390
_journal_paper_doi               10.1021/cg700741v
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C9 H14 O7 Pr, C6 H6 N'
_chemical_formula_sum            'C15 H20 N O7 Pr'
_chemical_formula_weight         467.23
_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                108.6740(10)
_cell_angle_beta                 105.8120(10)
_cell_angle_gamma                104.1080(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8538(5)
_cell_length_b                   11.0219(7)
_cell_length_c                   11.6693(8)
_cell_measurement_reflns_used    2835
_cell_measurement_temperature    296(2)
_cell_volume                     857.90(10)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2005)'
_computing_data_collection       'APEX II (Bruker AXS, 2005)'
_computing_data_reduction        'SAINTPLUS (Bruker AXS, 2005)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'omega and 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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.1094
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10754
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    2.875
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                2680
_reflns_number_total             3512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700741v-file002.cif
_cod_data_source_block           GWMOF-11
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               4504465