Tetrakis(μ-3-azaniumylbenzoato)-κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^4^<i>O</i>:<i>O</i>'-bis[triaquachloridolanthanum(III)] tetrachloride dihydrate
Benslimane, Meriem; Merazig, Hocine; Daran, Jean-Claude; Acta Crystallographica Section E 67 (2011) m115–m116; doi:10.1107/S1600536810052864

data_2228893
_publ_section_title
;
 Tetrakis(\m-3-azaniumylbenzoato)-\k^3^<i>O</i>:<i>O</i>,<i>O</i>';\k^3^<i>O</i>,<i>O</i>':<i>O</i>;\k^4^<i>O</i>:<i>O</i>'-bis[triaquachloridolanthanum(III)]
 tetrachloride dihydrate
;
_journal_coeditor_code           SU2239
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m115
_journal_page_last               m116
_journal_paper_doi               10.1107/S1600536810052864
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[La2 (C7 H7 N O2)4 Cl2 (H2 O)6] Cl4, 2H2 O'
_chemical_formula_moiety         'C28 H40 Cl2 La2 N4 O14 4+, 4(Cl -), 2(H2 O)'
_chemical_formula_sum            'C28 H44 Cl6 La2 N4 O16'
_chemical_formula_weight         1183.19
_chemical_name_systematic
;
Tetrakis(\m-3-azaniumylbenzoato)-
\k^3^<i>O</i>:<i>O</i>,<i>O</i>';\k^3^<i>O</i>,<i>O</i>':
<i>O</i>;\k^4^<i>O</i>:<i>O</i>'-bis[triaquachloridolanthanum(III)]
tetrachloride dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 112.6930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2988(3)
_cell_length_b                   19.8679(4)
_cell_length_c                   10.4679(3)
_cell_measurement_reflns_used    6316
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2167.96(10)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_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      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\t scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6316
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.382
_exptl_absorpt_correction_T_max  0.7886
_exptl_absorpt_correction_T_min  0.5504
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.850
_refine_diff_density_min         -0.868
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         6315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                4414
_reflns_number_total             6315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2239.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228893
_cod_database_fobs_code          2228893