Poly[[[μ~3~-5-(pyridine-4-carboxamido)isophthalato]{μ~3~-5-[(pyridin-1-ium-4-yl)carbonylamino]isophthalato}neodymium(III)] dihydrate]
Deng, Yi-Fang; Acta Crystallographica Section E 67 (2011) m1298–; doi:10.1107/S1600536811034532

data_2231638
_publ_section_title
;
 Poly[[[\m~3~-5-(pyridine-4-carboxamido)isophthalato]{\m~3~-5-[(pyridin-1-ium-4-yl)carbonylamino]isophthalato}neodymium(III)]
 dihydrate]
;
_journal_coeditor_code           NG5214
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1298
_journal_paper_doi               10.1107/S1600536811034532
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Nd (C14 H9 N2 O5) (C14 H8 N2 O5)], 2H2 O'
_chemical_formula_moiety         'C28 H17 N4 Nd O10, 2H2 0'
_chemical_formula_sum            'C28 H21 N4 Nd O12'
_chemical_formula_weight         749.73
_chemical_name_systematic
;
Poly[[[\m~3~-5-(pyridine-4-carboxamido)isophthalato]{\m~3~-5-[(pyridin-1-ium-
4-yl)carbonylamino]isophthalato}neodymium(III)] dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.813(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4421(15)
_cell_length_b                   13.7754(17)
_cell_length_c                   16.2418(13)
_cell_measurement_reflns_used    8058
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.22
_cell_volume                     2707.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_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      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14297
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_T_max  0.7958
_exptl_absorpt_correction_T_min  0.7153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.829
_refine_diff_density_min         -1.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0550P)^2^+3.5595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                4792
_reflns_number_total             5287
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5214.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231638
_cod_database_fobs_code          2231638