<i>catena</i>-Poly[sesqui(1,2-ethanediammonium) [[aqua(sulfato-κ<i>O</i>)cerate(III)]-di-μ-sulfato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'';κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''] dihydrate]
Fu, Yun-Long; Ren, Jia-Lin; Xu, Zhi-Wei; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m2738–m2740; doi:10.1107/S1600536805039024

data_2207601
_publ_section_title
;<i>catena</i>-Poly[sesqui(1,2-ethanediammonium)
 [[aqua(sulfato-\k<i>O</i>)cerate(III)]-di-\m-sulfato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'';\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']
 dihydrate]
;
_journal_coeditor_code           LH6556
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2738
_journal_page_last               m2740
_journal_paper_doi               10.1107/S1600536805039024
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C2 H10 N2)1.5 [Ce (S O4)3 (H2 O)], 2H2 O'
_chemical_formula_moiety         '1.5C2 H10 N2 2+, H2 Ce O13 S3 3-, 2H2 O'
_chemical_formula_sum            'C3 H21 Ce N3 O15 S3'
_chemical_formula_weight         575.53
_chemical_name_systematic
;catena-Poly[sesqui(1,2-ethanediammonium)
[[aqua(sulfato-\kO)cerate(III)]-di-\m-sulfato-\k^3^O,O':O'';\k^4^O,O':O'',O''']
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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6287(4)
_cell_length_b                   26.629(2)
_cell_length_c                   10.0073(6)
_cell_measurement_reflns_used    3746
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.2
_cell_volume                     1708.98(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
the atomic coordinates of the reported Nd analog were used as the starting
model
;
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.035
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10213
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.111
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3852
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.030
_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^)+(0.0390P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.067
_refine_ls_wR_factor_ref         0.071
_reflns_number_gt                3254
_reflns_number_total             3852
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6556.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1709.0(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207601
_cod_database_fobs_code          2207601