Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetra-aqua-trinitrato-neodymium(III) with 3-amino-1,2,4-triazine.
Sangeetha, Ramalingam; Balasubramani, Kasthuri; Jose Kavitha, Savaridasson; Hemamalini, Madhukumar; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 1309–1313; doi:10.1107/S2056989018011714

data_2311582
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of
 tetra-aqua-trinitrato-neodymium(III) with 3-amino-1,2,4-triazine.
;
_journal_coeditor_code           CQ2026
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1309
_journal_page_last               1313
_journal_paper_doi               10.1107/S2056989018011714
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Nd (N O3)3 (H2 O)4], 3C3 H4 N4'
_chemical_formula_moiety         'H8 N3 Nd O13, 3(C3 H4 N4)'
_chemical_formula_sum            'C9 H20 N15 Nd O13'
_chemical_formula_weight         690.64
_chemical_name_systematic
;
Tetraaquatrinitratoneodymium(III)--3-amino-1,2,4-triazine (1:3)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                102.228(2)
_cell_angle_beta                 96.148(2)
_cell_angle_gamma                102.764(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0279(5)
_cell_length_b                   10.8496(5)
_cell_length_c                   15.1239(8)
_cell_measurement_reflns_used    7537
_cell_measurement_temperature    293
_cell_measurement_theta_max      56.644
_cell_measurement_theta_min      5.272
_cell_volume                     1239.11(12)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0142
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10023
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    2.184
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6016
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0190
_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^)+(0.0271P)^2^+0.3994P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                5620
_reflns_number_total             6016
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cq2026sup1.cif
_cod_data_source_block           I
_cod_database_code               2311582