Diammonium diaquapentanitratocerate(III) dihydrate
Mahdi Najafpour; Przemysław Starynowicz; Acta Crystallographica Section E 62 (2006) i145–i146; doi:10.1107/S1600536806006593

data_2209400
_publ_section_title
;
 Diammonium diaquapentanitratocerate(III) dihydrate
;
_journal_coeditor_code           BR6226
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i145
_journal_page_last               i146
_journal_paper_doi               10.1107/S1600536806006593
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(N H4)2 [Ce (N O3)5 (H2 O)2], 2H2 O'
_chemical_formula_structural     '(N H4)2 ((H2 O)2 (N O3)5 Ce) (H2 O)2'
_chemical_formula_sum            'Ce H16 N7 O19'
_chemical_formula_weight         558.32
_chemical_name_systematic
;
Diammonium diaquapentanitratocerate(III) dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.77(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.089(7)
_cell_length_b                   8.936(5)
_cell_length_c                   17.963(13)
_cell_measurement_reflns_used    7829
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      3
_cell_volume                     1743(2)
_computing_cell_refinement
;
CrysAlis CCD
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Kuma KM-4 with a CCD counter'
_diffrn_measurement_method       \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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5214
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         3.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.724
_exptl_absorpt_correction_T_max  0.467
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.737
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.03P)^2^+9.6P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                1990
_reflns_number_total             2014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6226.cif
_cod_data_source_block           I
_cod_original_cell_volume        1742.6(19)
_cod_original_sg_symbol_Hall     '-C  2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209400
_cod_database_fobs_code          2209400