Pentakis(ethylenediammonium) tri-μ-sulfato-bis[trisulfatocerate(IV)] trihydrate
Jabeen, Nadia; Ahmad, Saeed; Meer, Ali Farooq; Khan, Islam Ullah; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m797–m798; doi:10.1107/S1600536810021811

data_2226736
_publ_section_title
;
 Pentakis(ethylenediammonium) tri-\m-sulfato-bis[trisulfatocerate(IV)]
 trihydrate
;
_journal_coeditor_code           XU2776
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m797
_journal_page_last               m798
_journal_paper_doi               10.1107/S1600536810021811
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C2 H10 N2)5 [Ce2 (S O4)9], 3H2 O'
_chemical_formula_moiety         '5(C2 H10 N2 2+), Ce2 O36 S9 10-, 3(H2 O)'
_chemical_formula_sum            'C10 H56 Ce2 N10 O39 S9'
_chemical_formula_weight         1509.43
_chemical_name_systematic
;
Pentakis(ethylenediammonium) tri-\m-sulfato-bis[trisulfatocerate(IV)]
trihydrate
;
_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                83.8823(5)
_cell_angle_beta                 88.0962(5)
_cell_angle_gamma                73.7832(6)
_cell_formula_units_Z            2
_cell_length_a                   11.6716(2)
_cell_length_b                   13.3506(2)
_cell_length_c                   15.4143(2)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.7
_cell_volume                     2293.18(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa APEXII diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39247
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.494
_exptl_absorpt_correction_T_max  0.8854
_exptl_absorpt_correction_T_min  0.7060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.800
_refine_diff_density_min         -1.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         10407
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+3.8392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                9501
_reflns_number_total             10407
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2776.cif
_cod_data_source_block           I
_cod_database_code               2226736
_cod_database_fobs_code          2226736