Crystal structure of triaquabis(vanillin-O,O')nitritogadolinium(III), Gd(H~2~O)~3~(C~8~H~7~O~3~)~2~(NO~2~)
G.-L. Zhao; Y.-L. Feng; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 99–100; doi:

data_8101715
_publ_section_title
;
Crystal structure of triaquabis(vanillin-O,O')nitritogadolinium(III), 
Gd(H~2~O)~3~(C~8~H~7~O~3~)~2~(NO~2~)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              99
_journal_page_last               100
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C16 H20 Gd N O11'
_chemical_formula_weight         559.58
_chemical_name_systematic
; 
triaquabis(vanillin-O,O')nitritogadolinium(III)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7843(16)
_cell_length_b                   21.977(4)
_cell_length_c                   11.129(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1903.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Riguku R-AXIS RAPID Weissenberg IP'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0089
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17407
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    3.545
_exptl_absorpt_correction_T_max  0.6757
_exptl_absorpt_correction_T_min  0.4710
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+2.1639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                2158
_reflns_number_total             2236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1452.cff
_cod_data_source_block           Gd(vanillin)2
_cod_original_cell_volume        1903.9(7)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               8101715