<i>catena</i>-Poly[bis(propane-1,3-diaminium) [[aqua(sulfato-κ<i>O</i>)bis(sulfato-κ^2^<i>O</i>,<i>O</i>')cerate(IV)]-μ-sulfato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>''] dihydrate]
Meer, Ali Farooq; Ahmad, Saeed; Sharif, Shahzad; Khan, Islam Ullah; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m413–; doi:10.1107/S1600536811008324

data_2229586
_publ_section_title
;
 <i>catena</i>-Poly[bis(propane-1,3-diaminium)
 [[aqua(sulfato-\k<i>O</i>)bis(sulfato-\k^2^<i>O</i>,<i>O</i>')cerate(IV)]-\m-sulfato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'']
 dihydrate]
;
_journal_coeditor_code           BT5471
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m413
_journal_paper_doi               10.1107/S1600536811008324
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C3 H12 N2)2 [Ce (S O4)4 (H2 O)], 2H2 O'
_chemical_formula_moiety         '2C3 H12 N2 2+, H2 Ce O17 S4 4-, 2(H2 O)'
_chemical_formula_sum            'C6 H30 Ce N4 O19 S4'
_chemical_formula_weight         730.70
_chemical_name_systematic
;
<i>catena</i>-Poly[bis(propane-1,3-diaminium)
[[aqua(sulfato-\k<i>O</i>)bis(sulfato-\k^2^<i>O</i>,<i>O</i>')cerate(IV)]-
\m-sulfato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>''] 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                 99.5350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.94590(10)
_cell_length_b                   20.4497(3)
_cell_length_c                   12.8688(2)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.8
_cell_volume                     2321.71(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      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21238
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.414
_exptl_absorpt_correction_T_max  0.7943
_exptl_absorpt_correction_T_min  0.5312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0167P)^2^+7.6150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                4663
_reflns_number_total             5296
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5471.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229586
_cod_database_fobs_code          2229586