Bis[4-(dimethylamino)pyridinium] octaaquachloridolanthanum(III) tetrachloride trihydrate
Benslimane, Meriem; Merazig, Hocine; Daran, Jean-Claude; Zeghouan, Ouahida; Acta Crystallographica Section E 68 (2012) m1321–m1322; doi:10.1107/S1600536812040901

data_2236646
_publ_section_title
;
 Bis[4-(dimethylamino)pyridinium] octaaquachloridolanthanum(III)
 tetrachloride trihydrate
;
_journal_coeditor_code           SU2504
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1321
_journal_page_last               m1322
_journal_paper_doi               10.1107/S1600536812040901
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C7 H11 N2)2 [La Cl (H2 O)8] Cl4 , 3H2 O'
_chemical_formula_moiety         'Cl H16 La O8, 2(C7 H11 N2), 4(Cl), 3(H2 O)'
_chemical_formula_sum            'C14 H44 Cl5 La N4 O11'
_chemical_formula_weight         760.69
_chemical_name_systematic
;
Bis[4-(dimethylamino)pyridinium] octaaquachloridolanthanum(III) tetrachloride
trihydrate
;
_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           SHELXL97
_cell_angle_alpha                68.354(5)
_cell_angle_beta                 75.273(4)
_cell_angle_gamma                84.264(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6741(4)
_cell_length_b                   12.6695(7)
_cell_length_c                   14.3601(7)
_cell_measurement_reflns_used    22004
_cell_measurement_temperature    180
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.99
_cell_volume                     1582.16(15)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (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
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Xcalibur Sapphire1'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33782
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.822
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.760
_refine_diff_density_min         -1.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         7144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0257P)^2^+0.4439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                6518
_reflns_number_total             7144
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2504.cif
_cod_data_source_block           I
_cod_database_code               2236646
_cod_database_fobs_code          2236646