<i>catena</i>-Poly[[[triaqua(4,4'-bipyridine <i>N</i>,<i>N</i>'-dioxide-κ<i>O</i>)dichloridocerium(III)]-<i>{μ</i>}~2~-4,4'-bipyridine <i>N</i>,<i>N</i>'-dioxide-κ^2^<i>O</i>:<i>O</i>'] chloride monohydrate]
Yuan, Da-Qiang; Lian, Fen-Yan; Hong, Mao-Chun; Acta Crystallographica Section E 63 (2007) m1430–m1430; doi:10.1107/S1600536807019010

data_2213242
_publ_section_title
;<i>catena</i>-Poly[[[triaqua(4,4'-bipyridine
 <i>N</i>,<i>N</i>'-dioxide-\k<i>O</i>)dichloridocerium(III)]-<i>{\m</i>}~2~-4,4'-bipyridine
 <i>N</i>,<i>N</i>'-dioxide-\k^2^<i>O</i>:<i>O</i>'] chloride monohydrate]
;
_journal_coeditor_code           CI2363
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1430
_journal_page_last               m1430
_journal_paper_doi               10.1107/S1600536807019010
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ce Cl2 (C10 H8 N2 O2)2 (H2 O)3] Cl, H2 O)'
_chemical_formula_moiety         'C20 H22 Ce Cl2 N4 O7 +, Cl -, H2 O1'
_chemical_formula_sum            'C20 H24 Ce Cl3 N4 O8'
_chemical_formula_weight         694.90
_chemical_name_systematic
;
<i>catena</i>-Poly[[[triaqua(4,4'-bipyridine
N,N'-dioxide-\kO)dichloridocerium(III)]-<i>\m</i>~2~-4,4'-bipyridine
N,N'-dioxide-\k^2^O:O'] chloride monohydrate]
;
_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                83.362(5)
_cell_angle_beta                 73.027(4)
_cell_angle_gamma                86.190(6)
_cell_formula_units_Z            2
_cell_length_a                   8.66770(10)
_cell_length_b                   10.4584(3)
_cell_length_c                   14.7861(3)
_cell_measurement_reflns_used    3563
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4853
_cell_measurement_theta_min      2.3169
_cell_volume                     1272.63(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9756
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.156
_exptl_absorpt_correction_T_max  0.8133
_exptl_absorpt_correction_T_min  0.4438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2004)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0423P)^2^+2.1096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                5315
_reflns_number_total             5698
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2363.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               2213242
_cod_database_fobs_code          2213242