Redetermination of [Gd(NO~3~)~3~(H~2~O)~4~]·2H~2~O
Taha, Ziyad A.; Ajlouni, Abdulaziz; Hijazi, Ahmed K.; Kühn, Fritz E.; Herdtweck, Eberhardt; Acta Crystallographica Section E 68 (2012) i56–i57; doi:10.1107/S1600536812028000

data_2235663
_publ_section_title
;
 Redetermination of [Gd(NO~3~)~3~(H~2~O)~4~]&#x00B7;2H~2~O
;
_journal_coeditor_code           WM2634
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i56
_journal_page_last               i57
_journal_paper_doi               10.1107/S1600536812028000
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Gd (N O3)3 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'Gd H8 N3 O13, 2(H2 O)'
_chemical_formula_sum            'Gd H12 N3 O15'
_chemical_formula_weight         451.38
_chemical_name_systematic
;
Tetraaquatris(nitrato-\k^2^<i>O</i>,<i>O</i>')gadolinium(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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                69.8257(10)
_cell_angle_beta                 88.9290(11)
_cell_angle_gamma                69.2170(11)
_cell_formula_units_Z            2
_cell_length_a                   6.6996(2)
_cell_length_b                   9.1145(3)
_cell_length_c                   11.6207(3)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      1.88
_cell_volume                     618.36(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19731
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.451
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_description       fragment
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.097
_refine_ls_extinction_coef       0.0129(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+0.7250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                2255
_reflns_number_total             2256
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2634.cif
_cod_data_source_block           I
_cod_original_formula_sum        'H12 Gd N3 O15'
_cod_database_code               2235663
_cod_database_fobs_code          2235663