1,4-Diazoniabicyclo[2.2.2]octane tetraaquatetrachlorolanthanate(III) chloride
Ritchie, Lyndsey K.; Harrison, William T. A.; Acta Crystallographica Section E 62 (2006) m1255–m1257; doi:10.1107/S1600536806016898

data_2209299
_publ_section_title
;
 1,4-Diazoniabicyclo[2.2.2]octane tetraaquatetrachlorolanthanate(III)
 chloride
;
_journal_coeditor_code           SG2023
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1255
_journal_page_last               m1257
_journal_paper_doi               10.1107/S1600536806016898
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C6 H14 N2) [La Cl4 (H2 O)4] Cl'
_chemical_formula_moiety         'C6 H14 N2 2+, Cl4 H8 La O4 -, Cl -'
_chemical_formula_sum            'C6 H22 Cl5 La N2 O4'
_chemical_formula_weight         502.42
_chemical_name_systematic
;
1,4-Diazoniabicyclo[2.2.2]octane tetraaquatetrachlorolanthanate(III) chloride
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   'difmap (O-H) and geom (others)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5005(3)
_cell_length_b                   9.1759(4)
_cell_length_c                   25.0388(10)
_cell_measurement_reflns_used    5263
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.48
_cell_measurement_theta_min      2.36
_cell_volume                     1723.27(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            18229
_diffrn_reflns_theta_full        32.48
_diffrn_reflns_theta_max         32.48
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.259
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.428
_refine_ls_extinction_coef       0.00056(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+0.3724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0442
_reflns_number_gt                2971
_reflns_number_total             3279
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2023.cif
_cod_data_source_block           I
_cod_database_code               2209299
_cod_database_fobs_code          2209299