Di-μ-chloro-bis[heptaaquacerium(III)] tetrachloride
Levason, William; Webster, Michael; Acta Crystallographica Section E 58 (2002) i76–i78; doi:10.1107/S1600536802014794

data_2201515
_publ_section_title
;
 Di-\m-chloro-bis[heptaaquacerium(III)] tetrachloride
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i76
_journal_page_last               i78
_journal_paper_doi               10.1107/S1600536802014794
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ce2 Cl2 (H2 O)14] Cl4'
_chemical_formula_moiety         'H28 Ce2 Cl2 O14 4+, 4Cl 1-'
_chemical_formula_sum            'Ce2 Cl6 H28 O14'
_chemical_formula_weight         745.16
_chemical_name_common            'Cerium trichloride heptahydrate'
_chemical_name_systematic
;
Di-mu-chloro-bis[heptaaquacerium(III)] tetrachloride
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 + template + hand edit'
_cell_angle_alpha                70.521(7)
_cell_angle_beta                 73.142(6)
_cell_angle_gamma                81.660(5)
_cell_formula_units_Z            1
_cell_length_a                   7.9018(5)
_cell_length_b                   8.2096(10)
_cell_length_c                   9.1877(10)
_cell_measurement_reflns_used    5200
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     536.98(10)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'ORTEPII   (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7877
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    4.980
_exptl_absorpt_correction_T_max  0.3693
_exptl_absorpt_correction_T_min  0.2869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.280
_refine_diff_density_min         -2.388
_refine_ls_extinction_coef       0.029(2)
_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   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1879
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.908P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                1849
_reflns_number_total             1879
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg6012.cif
_cod_data_source_block           I
_cod_original_formula_sum        'H28 Ce2 Cl6 O14'
_cod_database_code               2201515
_cod_database_fobs_code          2201515