Hydroxonium triaquabis(biuret-κ^2^<i>O</i>,<i>O</i>')dichloridolanthanum(III) dichloride dihydrate
Harrison, William T. A.; Acta Crystallographica Section E 64 (2008) m681–m682; doi:10.1107/S1600536808010349

data_2218111
_publ_section_title
;
 Hydroxonium
 triaquabis(biuret-\k^2^<i>O</i>,<i>O</i>')dichloridolanthanum(III)
 dichloride dihydrate
;
_journal_coeditor_code           FJ2113
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m681
_journal_page_last               m682
_journal_paper_doi               10.1107/S1600536808010349
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'(H3 O) [La Cl2 (C2 H5 N3 O2)2 (H2 O)3] Cl2, 2H2 O'
_chemical_formula_moiety
'C4 H16 Cl2 La N6 O7 +, H3 O +, 2(Cl -), 2(H2 O)'
_chemical_formula_sum            'C4 H23 Cl4 La N6 O10'
_chemical_formula_weight         596.00
_chemical_name_systematic
;Hydroxonium
 triaquabis(biuret-\k^2^<i>O</i>,<i>O</i>')dichloridolanthanum(III)
dichloride
 dihydrate
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_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                   17.6252(7)
_cell_length_b                   6.8868(3)
_cell_length_c                   17.0447(7)
_cell_measurement_reflns_used    4771
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.49
_cell_measurement_theta_min      2.31
_cell_volume                     2068.91(15)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART1000 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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11912
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.632
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.667
_refine_ls_abs_structure_details 'Flack (1983), 1805 Friedel pairs'
_refine_ls_abs_structure_Flack   0.001(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         3793
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0163
_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^)+(0.0242P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0416
_reflns_number_gt                3716
_reflns_number_total             3793
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2113.cif
_cod_data_source_block           I
_cod_database_code               2218111
_cod_database_fobs_code          2218111