[Ln2(C2O4)2(pyzc)2(H2O)2]n[Ln = Pr (1), Er (2)]: Novel Two-Dimensional Lanthanide Coordination Polymers with 2-Pyrazinecarboxylate and Oxalate
Li, Bing; Gu, Wen; Zhang, Li-Zhi; Qu, Jie; Ma, Zhen-Ping; Liu, Xin; Liao, Dai-Zheng; Inorganic Chemistry 45 (2006) 10425–10427; doi:10.1021/ic061287p

data_4333035
_publ_section_title
;
 [Ln2(C2O4)2(pyzc)2(H2O)2]n[Ln = Pr (1), Er (2)]:&#x00A0; Novel
 Two-Dimensional Lanthanide Coordination Polymers with
 2-Pyrazinecarboxylate and Oxalate
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10425
_journal_page_last               10427
_journal_paper_doi               10.1021/ic061287p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C14 H14 Er2 N4 O16'
_chemical_formula_weight         828.81
_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                115.521(4)
_cell_angle_beta                 101.985(3)
_cell_angle_gamma                96.267(3)
_cell_formula_units_Z            1
_cell_length_a                   7.967(2)
_cell_length_b                   8.670(2)
_cell_length_c                   8.763(2)
_cell_measurement_reflns_used    2527
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.77
_cell_volume                     520.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2669
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    8.100
_exptl_absorpt_correction_T_max  0.274
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.0067(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1839
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0329P)^2^+6.2268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                1758
_reflns_number_total             1839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061287psup2.cif
_cod_data_source_block           060322a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333035