Crystal structure of dinitratobis(4-methyl-5-formylimidazolfuranoylhydrazone) gadolinium(III) mononitrate, [Gd{(OC(C~4~H3O)NHNCH(CH~3~)C~3~H~2~N~2~) }~2~(NO~3~)~2~][NO~3~]
P. M. Haba; O. Diouf; M. Gaye; A. S. Sall; A. H. Barry; R. Weller; B. Chahrazed; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 401–402; doi:

data_8101804
_publ_section_title
;
Crystal structure of dinitratobis(4-methyl-5-formylimidazolfuranoylhydrazone)
gadolinium(III) mononitrate, [Gd{(OC(C~4~H3O)NHNCH(CH~3~)C~3~H~2~N~2~)
}~2~(NO~3~)~2~][NO~3~]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              401
_journal_page_last               402
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C20 H20 N11 O13 Gd'
_chemical_formula_structural
{Gd[(OC(C~4~H~3~O)NHNCH(CH~3~)C~3~H~2~N~2~))~2~](NO~3~)~2~}[NO~3~]
_chemical_formula_sum            'C20 H20 Gd N11 O13'
_chemical_formula_weight         779.72
_chemical_name_systematic
;
dinitratobis(4-methyl-5-formyl-imidazolfuranoylhydrazone)gadolinium(III) 
mononitrate
;
_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           SHELXL-97
_cell_angle_alpha                109.0304(8)
_cell_angle_beta                 94.6800(7)
_cell_angle_gamma                96.1267(10)
_cell_formula_units_Z            2
_cell_length_a                   8.17320(10)
_cell_length_b                   10.8640(2)
_cell_length_c                   16.2532(3)
_cell_measurement_reflns_used    7757
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1346.07(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       omega/phi
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17609
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    2.552
_exptl_absorpt_correction_T_max  0.7844
_exptl_absorpt_correction_T_min  0.7844
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.337
_refine_diff_density_min         -2.240
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    restr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+0.9152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                6224
_reflns_number_total             7840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1564.cff
_cod_data_source_block           barry12
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101804