Poly[bis(guanidinium) [diaquabis(μ~3~-hydrogencitrato)-μ~2~-oxalato-dineodymium(III)] heptahydrate]
Grigoriev, Mikhail S.; Den Auwer, Christophe; Meyer, Daniel; Moisy, Philippe; Acta Crystallographica Section E 62 (2006) m1725–m1727; doi:10.1107/S1600536806023683

data_2209956
_publ_section_title
;
 Poly[bis(guanidinium)
 [diaquabis(\m~3~-hydrogencitrato)-\m~2~-oxalato-dineodymium(III)]
 heptahydrate]
;
_journal_coeditor_code           NG2034
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1725
_journal_page_last               m1727
_journal_paper_doi               10.1107/S1600536806023683
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'(C H6 N3)2 [Nd2 (C6 H5 O7)2 (C2 O4) (H2 O)2], 7H2 O'
_chemical_formula_moiety         '2C H6 N3 +, C14 H14 O20 Nd2 2-, 7H2 O'
_chemical_formula_sum            'C16 H40 N6 Nd2 O27'
_chemical_formula_weight         1037.02
_chemical_name_systematic
;
Poly[bis(guanidinium)
[diaquadi-\m~3~-hydrogencitrato-\m~2~-oxalato-dineodymium(III)]
heptahydrate]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.892(3)
_cell_angle_beta                 89.505(2)
_cell_angle_gamma                73.464(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2017(4)
_cell_length_b                   10.0447(3)
_cell_length_c                   11.0222(5)
_cell_measurement_reflns_used    8223
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.18
_cell_volume                     869.90(6)
_computing_cell_refinement       'HKL (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        HKL
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Nonius KappaCCD area-detector
;
_diffrn_measurement_method       '\f and \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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8213
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.058
_exptl_absorpt_correction_T_max  0.9222
_exptl_absorpt_correction_T_min  0.7901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 2003)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.012
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0305P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                2588
_reflns_number_total             3033
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2034.cif
_cod_data_source_block           I
_cod_database_code               2209956
_cod_database_fobs_code          2209956