Tetrakis(μ-3-azaniumylbenzoato)-κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^4^<i>O</i>:<i>O</i>'-bis[tetraaquaneodymium(III)] hexachloride tetrahydrate
Benslimane, Meriem; Merazig, Hocine; Daran, Jean-Claude; Acta Crystallographica Section E 67 (2011) m584–m585; doi:10.1107/S1600536811012700

data_2230149
_publ_section_title
;
 Tetrakis(\m-3-azaniumylbenzoato)-\k^3^<i>O</i>:<i>O</i>,<i>O</i>';\k^3^<i>O</i>,<i>O</i>':<i>O</i>;\k^4^<i>O</i>:<i>O</i>'-bis[tetraaquaneodymium(III)]
 hexachloride tetrahydrate
;
_journal_coeditor_code           SU2265
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m584
_journal_page_last               m585
_journal_paper_doi               10.1107/S1600536811012700
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Nd2 (C7 H7 N O2)4 (H2 O)8] Cl6, 4H2 O'
_chemical_formula_moiety         'C28 H44 N4 Nd2 O16 6+, 6(Cl -), 4(H2 O)'
_chemical_formula_sum            'C28 H52 Cl6 N4 Nd2 O20'
_chemical_formula_weight         1265.92
_chemical_name_systematic
;
Tetrakis(\m-3-azaniumylbenzoato)-\k^3^<i>O</i>:<i>O</i>,<i>O</i>';
\k^3^<i>O</i>,<i>O</i>':<i>O</i>;\k^4^<i>O</i>:<i>O</i>'-
bis[tetraaquaneodymium(III)] hexachloride tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.0180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.17170(10)
_cell_length_b                   19.85440(10)
_cell_length_c                   10.51700(10)
_cell_measurement_reflns_used    7192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2356.19(4)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\t scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7192
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.593
_exptl_absorpt_correction_T_max  0.4443
_exptl_absorpt_correction_T_min  0.4104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1997)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.805
_refine_diff_density_min         -1.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         6852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                4724
_reflns_number_total             6852
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2265.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230149
_cod_database_fobs_code          2230149