4-(Dimethylamino)pyridinium octaaquaerbium(III) tetrachloride monohydrate
Benslimane, Meriem; Merazig, Hocine; Daran, Jean-Claude; Zeghouan, Ouahida; Acta Crystallographica Section E 68 (2012) m1388–m1389; doi:10.1107/S1600536812043048

data_2236651
_publ_section_title
;
 4-(Dimethylamino)pyridinium octaaquaerbium(III) tetrachloride monohydrate
;
_journal_coeditor_code           SU2511
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1388
_journal_page_last               m1389
_journal_paper_doi               10.1107/S1600536812043048
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C7 H11 N2) [Er (H2 O)8] Cl4, H2 O'
_chemical_formula_moiety         'C7 H11 N2 +, Er H16 O8 3+, 4(Cl -), H2 O'
_chemical_formula_sum            'C7 H29 Cl4 Er N2 O9'
_chemical_formula_weight         594.38
_chemical_name_systematic
;
4-(Dimethylamino)pyridinium octaaquaerbium(III) tetrachloride monohydrate
;
_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                105.831(3)
_cell_angle_beta                 101.498(3)
_cell_angle_gamma                90.919(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8775(3)
_cell_length_b                   9.3601(4)
_cell_length_c                   15.2593(6)
_cell_measurement_reflns_used    17643
_cell_measurement_temperature    180
_cell_measurement_theta_max      28.4729
_cell_measurement_theta_min      2.8337
_cell_volume                     1057.77(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire1'
_diffrn_measurement_method       '\w scan'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0196
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21843
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    4.508
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.835
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0184P)^2^+0.1863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0376
_reflns_number_gt                4110
_reflns_number_total             4315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2511.cif
_cod_data_source_block           I
_cod_database_code               2236651
_cod_database_fobs_code          2236651