<i>catena</i>-Poly[[[triaqua(nitrato-κ^2^<i>O</i>,<i>O</i>')neodymium(III)]-bis(μ~2~-pyridinium-4-carboxylato-κ^2^<i>O</i>:<i>O</i>')] bis(perchlorate) monohydrate]
Pu, Jia-Zhi; Acta Crystallographica Section E 65 (2009) m146–m147; doi:10.1107/S1600536808043997

data_2220834
_publ_section_title
;<i>catena</i>-Poly[[[triaqua(nitrato-\k^2^<i>O</i>,<i>O</i>')neodymium(III)]-bis(\m~2~-pyridinium-4-carboxylato-\k^2^<i>O</i>:<i>O</i>')]
 bis(perchlorate) monohydrate]
;
_journal_coeditor_code           HY2175
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m146
_journal_page_last               m147
_journal_paper_doi               10.1107/S1600536808043997
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Nd (N O3) (C6 H5 N O2)2 (H2 O)3] (Cl O4)2 , H2 O'
_chemical_formula_moiety         'C12 H16 N3 Nd O10 2+ , 2Cl O4 - , H2 O'
_chemical_formula_sum            'C12 H18 Cl2 N3 Nd O19'
_chemical_formula_weight         723.43
_chemical_name_systematic
;
<i>catena</i>-Poly[[[triaqua(nitrato-\k^2^<i>O</i>,<i>O</i>')neodymium(III)]-
bis(\m~2~-pyridinium-4-carboxylato-\k^2^<i>O</i>:<i>O</i>')] bis(perchlorate)
monohydrate]
;
_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           SHELXL97
_cell_angle_alpha                81.6630(10)
_cell_angle_beta                 79.6010(10)
_cell_angle_gamma                71.3340(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3962(7)
_cell_length_b                   10.1119(8)
_cell_length_c                   14.7229(12)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.66
_cell_volume                     1159.68(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5967
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.998
_refine_diff_density_min         -1.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4073
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0448P)^2^+3.0364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                3923
_reflns_number_total             4073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2175.cif
_cod_data_source_block           I
_cod_database_code               2220834
_cod_database_fobs_code          2220834