Tris[4-(dimethylamino)pyridinium][(bis-μ-dichlorido)-decaaquadichloridodineodymium(III)] pentachloride dihydrate
Benslimane, Meriem; Merazig, Hocine; Daran, Jean-Claude; Zeghouan, Ouahida; Acta Crystallographica Section E 68 (2012) m1342–m1343; doi:10.1107/S1600536812041724

data_2236648
_publ_section_title
;
 Tris[4-(dimethylamino)pyridinium][(bis-\m-dichlorido)-decaaquadichloridodineodymium(III)]
 pentachloride dihydrate
;
_journal_coeditor_code           SU2506
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1342
_journal_page_last               m1343
_journal_paper_doi               10.1107/S1600536812041724
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C7 H11 N2)3 [Nd2 Cl4 (H2 O)10] Cl5 , 2H2 O'
_chemical_formula_moiety
'Cl4 H20 Nd2 O10, 3(C7 H11 N2), 5(Cl), 2(H2 O)'
_chemical_formula_sum            'C21 H57 Cl9 N6 Nd2 O12'
_chemical_formula_weight         1193.26
_chemical_name_systematic
;
Tris[4-(dimethylamino)pyridinium][(bis-\m-dichlorido)-decaaqua\
dichloridodineodymium(III)] pentachloride dihydrate
;
_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                74.855(4)
_cell_angle_beta                 69.780(4)
_cell_angle_gamma                85.075(4)
_cell_formula_units_Z            1
_cell_length_a                   9.5172(4)
_cell_length_b                   10.7739(5)
_cell_length_c                   11.9976(5)
_cell_measurement_reflns_used    15563
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.99
_cell_volume                     1114.28(9)
_computing_cell_refinement       'CrysAlisPro (Agilent, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent, 2011)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 2012)'
_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      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire1'
_diffrn_measurement_method       '\w scans'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23060
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.898
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.953
_refine_diff_density_min         -1.759
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+2.5244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                4088
_reflns_number_total             4551
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2506.cif
_cod_data_source_block           I
_cod_original_cell_volume        1114.28(8)
_cod_database_code               2236648
_cod_database_fobs_code          2236648