A neodymium(III)‒ammonium complex involving oxalate and carbonate ligands: (NH~4~)~2~[Nd~2~(C~2~O~4~)~3~(CO~3~)(H~2~O)]·H~2~O
Trombe, Jean-Christian; Galy, Jean; Enjalbert, Renée; Acta Crystallographica Section C 58 (2002) m517–m520; doi:10.1107/S0108270102014737

data_2012988
_publ_section_title
;
 A neodymium(III)--ammonium complex involving oxalate and carbonate
 ligands: (NH~4~)~2~[Nd~2~(C~2~O~4~)~3~(CO~3~)(H~2~O)]&#x00B7;H~2~O
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m517
_journal_page_last               m520
_journal_paper_doi               10.1107/S0108270102014737
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(N H4)2 [Nd2 (C2 O4)3 (C O3) (H2 O)] , H2 O'
_chemical_formula_moiety         '2H4 N + , C7 H2 Nd2 O16 2- , H2 O'
_chemical_formula_structural     '(N H4)2 [Nd2 (C2 O4)3 (C O3) (H2 O)] , H2 O'
_chemical_formula_sum            'C7 H12 N2 Nd2 O17'
_chemical_formula_weight         684.67
_chemical_name_systematic
;
Diammonium aqua-\m-carbonato-tri-\m-oxalatodineodymium(III) hydrate
;
_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
_cell_angle_alpha                73.350(18)
_cell_angle_beta                 86.90(2)
_cell_angle_gamma                80.50(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7065(10)
_cell_length_b                   9.5300(10)
_cell_length_c                   10.3274(10)
_cell_measurement_reflns_used    4700
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.44
_cell_measurement_theta_min      2.06
_cell_volume                     809.69(17)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'Enraf-Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\y and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10885
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    6.442
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    2.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.82
_refine_diff_density_min         -1.80
_refine_ls_extinction_coef       0.0059(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_all   1.151
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4700
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.155
_refine_ls_restrained_S_obs      0.886
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0390P)^2^+2.1271P] with P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.082
_refine_ls_wR_factor_ref         0.058
_reflns_number_gt                4053
_reflns_number_total             4700
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1509.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2012988
_cod_database_fobs_code          2012988