Aquatrinitrato[2,4,6-tris(pyridin-2-yl)-1,3,5-triazine]neodymium(III) dihydrate
Zhou, Jin; Lu, Gan-Xiao; Zhang, Yan-Guang; Wei, Dan-Yi; Acta Crystallographica Section E 67 (2011) m699–; doi:10.1107/S1600536811014589

data_2230302
_publ_section_title
;
 Aquatrinitrato[2,4,6-tris(pyridin-2-yl)-1,3,5-triazine]neodymium(III)
 dihydrate
;
_journal_coeditor_code           FF2007
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m699
_journal_paper_doi               10.1107/S1600536811014589
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Nd (N O3)3 (C18 H12 N6) (H2 O)] , 2H2 O'
_chemical_formula_moiety         'C18 H14 N9 Nd O10, 2(H2 O)'
_chemical_formula_sum            'C18 H18 N9 Nd O12'
_chemical_formula_weight         696.65
_chemical_name_systematic
;
Aquatrinitrato[2,4,6-tris(pyridin-2-yl)-1,3,5-triazine]neodymium(III) dihydrate
;
_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                115.376(5)
_cell_angle_beta                 102.611(4)
_cell_angle_gamma                94.659(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5799(5)
_cell_length_b                   11.9688(7)
_cell_length_c                   12.5711(6)
_cell_measurement_reflns_used    5280
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      3.07
_cell_volume                     1245.69(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9838
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.81
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.616
_refine_diff_density_min         -0.978
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0117P)^2^+3.9883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                5090
_reflns_number_total             5928
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ff2007.cif
_cod_data_source_block           I
_cod_original_cell_volume        1245.68(11)
_cod_database_code               2230302
_cod_database_fobs_code          2230302