Bis(propane-1,3-diaminium) tris(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')cerate(III) nitrate 3.5-hydrate
Aghabozorg, Hossein; Nakhjavan, Bahar; Ghadermazi, Mohammad; Ramezanipour, Farshid; Acta Crystallographica Section E 62 (2006) m1527–m1529; doi:10.1107/S1600536806021404

data_2209537
_publ_section_title
;
 Bis(propane-1,3-diaminium)
 tris(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')cerate(III)
 nitrate 3.5-hydrate
;
_journal_coeditor_code           HK2042
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1527
_journal_page_last               m1529
_journal_paper_doi               10.1107/S1600536806021404
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'(C3 H12 N2)2 [Ce (C7 H3 N O4)3] (N O3) , 3.5H2 O'
_chemical_formula_moiety
'2C3 H12 N2 2+ , C21 H9 Ce N3 O12 3- , N O3 - , 3.5H2 O'
_chemical_formula_sum            'C27 H40 Ce N8 O18.5'
_chemical_formula_weight         912.29
_chemical_name_systematic
;
Bis(propane-1,3-diaminium)
tris(pyridine-2,6-dicarboxylato-\k^3^O,N,O')cerate(III) nitrate 3.5-hydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                65.385(5)
_cell_angle_beta                 80.327(5)
_cell_angle_gamma                78.883(5)
_cell_formula_units_Z            2
_cell_length_a                   10.4071(10)
_cell_length_b                   13.7063(14)
_cell_length_c                   14.3438(14)
_cell_measurement_reflns_used    3525
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.20
_cell_volume                     1816.4(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD 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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16675
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             927
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.011
_refine_diff_density_min         -1.449
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8575
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.512
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.04P)^2^+7.9P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                6719
_reflns_number_total             8575
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2042.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2209537
_cod_database_fobs_code          2209537