<i>catena</i>-Poly[[[bis(3-aminopyrazine-2-carboxylato)triaquapraseodymium(III)]-μ-3-aminopyrazine-2-carboxylato-[(3-aminopyrazine-2-carboxylato)diaquaformatopraseodymium(III)]-μ-3-aminopyrazine-2-carboxylato] hexahydrate]
Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m1221–m1222; doi:10.1107/S1600536811031308

data_2231737
_publ_section_title
;
 <i>catena</i>-Poly[[[bis(3-aminopyrazine-2-carboxylato)triaquapraseodymium(III)]-\m-3-aminopyrazine-2-carboxylato-[(3-aminopyrazine-2-carboxylato)diaquaformatopraseodymium(III)]-\m-3-aminopyrazine-2-carboxylato]
 hexahydrate]
;
_journal_coeditor_code           XU5282
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1221
_journal_page_last               m1222
_journal_paper_doi               10.1107/S1600536811031308
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Pr2 (C5 H4 N3 O2)5 (C H O2) (H2 O)5], 6H2 O'
_chemical_formula_moiety         'C26 H31 N15 O17 Pr2, 6(H2 O)'
_chemical_formula_sum            'C26 H43 N15 O23 Pr2'
_chemical_formula_weight         1215.58
_chemical_name_systematic
;
<i>catena</i>-Poly[[[bis(3-aminopyrazine-2-
carboxylato)triaquapraseodymium(III)]-\m-3-aminopyrazine-2-carboxylato-
[(3-aminopyrazine-2-carboxylato)diaquaformatopraseodymium(III)]-
\m-3-aminopyrazine-2-carboxylato] hexahydrate]
;
_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                68.8010(10)
_cell_angle_beta                 76.2910(10)
_cell_angle_gamma                79.3490(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7213(3)
_cell_length_b                   14.2113(6)
_cell_length_c                   17.6228(6)
_cell_measurement_reflns_used    16800
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.01
_cell_volume                     2191.97(14)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21572
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  0.8558
_exptl_absorpt_correction_T_min  0.7393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9906
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+4.2692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                8214
_reflns_number_total             9906
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5282.cif
_cod_data_source_block           I
_cod_database_code               2231737
_cod_database_fobs_code          2231737