#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/47/2234796.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2234796
loop_
_publ_author_name
'Yu, Deng-Yong'
'Liu, Xiao-Qing'
'Yuan, Ai-Hua'
_publ_section_title
;
 Poly[[diaquahexa-μ-cyanido-cerium(III)ferrate(III)] dihydrate]
;
_journal_coeditor_code           RZ2741
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i39
_journal_paper_doi               10.1107/S1600536812016911
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ce Fe (C N)6 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C6 H4 Ce Fe N6 O2, 2(H2 O)'
_chemical_formula_sum            'C6 H8 Ce Fe N6 O4'
_chemical_formula_weight         424.15
_chemical_name_systematic
;
Poly[[diaquahexa-μ-cyanido-cerium(III)ferrate(III)] dihydrate]
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3806(11)
_cell_length_b                   12.7836(19)
_cell_length_c                   13.619(2)
_cell_measurement_reflns_used    3234
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.99
_cell_volume                     1285.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5578
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    4.642
_exptl_absorpt_correction_T_max  0.5058
_exptl_absorpt_correction_T_min  0.4283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.076
_refine_diff_density_min         -2.687
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0374
_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/[σ²(Fo²)+(0.0233P)²+48.4374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                785
_reflns_number_total             831
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2741.cif
_cod_data_source_block           I
_cod_database_code               2234796
_cod_database_fobs_code          2234796
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 1.0000 0.1368(7) 0.0590(7) 0.0204(18) Uani d S 1 2
C C2 1.3141(9) 0.4530(5) 0.4106(5) 0.0208(13) Uani d . 1 1
Ce Ce1 1.0000 0.32343(4) 0.2500 0.0064(2) Uani d S 1 4
Fe Fe1 1.0000 0.0000 0.0000 0.0164(4) Uani d S 1 4
N N1 1.0000 0.2186(6) 0.0965(6) 0.0254(17) Uani d S 1 2
N N2 1.2003(9) 0.4229(4) 0.3582(5) 0.0285(13) Uani d . 1 1
O O1 0.7401(11) 0.2171(6) 0.2500 0.0347(17) Uani d S 1 2
H H1A 0.7129 0.1879 0.3042 0.052 Uiso d R 1 1
O O2 0.5000 0.1562(6) 0.3993(6) 0.0342(17) Uani d S 1 2
H H2A 0.5000 0.0914 0.4131 0.051 Uiso d SR 1 2
H H2B 0.5000 0.1922 0.4518 0.051 Uiso d SR 1 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 Fe1 . . 178.7(8)
N2 C2 Fe1 . 6_755 178.3(6)
O1 Ce1 O1 . 11_755 109.4(4)
O1 Ce1 N2 . . 142.58(15)
O1 Ce1 N2 11_755 . 78.9(2)
O1 Ce1 N2 . 4_755 78.9(2)
O1 Ce1 N2 11_755 4_755 142.58(15)
N2 Ce1 N2 . 4_755 117.3(3)
O1 Ce1 N2 . 11_755 78.9(2)
O1 Ce1 N2 11_755 11_755 142.58(15)
N2 Ce1 N2 . 11_755 74.4(3)
N2 Ce1 N2 4_755 11_755 74.2(3)
O1 Ce1 N2 . 10_556 142.58(15)
O1 Ce1 N2 11_755 10_556 78.9(2)
N2 Ce1 N2 . 10_556 74.2(3)
N2 Ce1 N2 4_755 10_556 74.4(3)
N2 Ce1 N2 11_755 10_556 117.3(3)
O1 Ce1 N1 . . 71.82(14)
O1 Ce1 N1 11_755 . 71.82(14)
N2 Ce1 N1 . . 142.05(16)
N2 Ce1 N1 4_755 . 76.9(2)
N2 Ce1 N1 11_755 . 142.05(16)
N2 Ce1 N1 10_556 . 76.9(2)
O1 Ce1 N1 . 10_556 71.82(14)
O1 Ce1 N1 11_755 10_556 71.82(14)
N2 Ce1 N1 . 10_556 76.9(2)
N2 Ce1 N1 4_755 10_556 142.05(16)
N2 Ce1 N1 11_755 10_556 76.9(2)
N2 Ce1 N1 10_556 10_556 142.05(16)
N1 Ce1 N1 . 10_556 114.7(4)
C1 Fe1 C1 9_755 . 180.0(5)
C1 Fe1 C2 9_755 16_455 91.1(3)
C1 Fe1 C2 . 16_455 88.9(3)
C1 Fe1 C2 9_755 8_745 88.9(3)
C1 Fe1 C2 . 8_745 91.1(3)
C2 Fe1 C2 16_455 8_745 180.0(4)
C1 Fe1 C2 9_755 14_446 88.9(3)
C1 Fe1 C2 . 14_446 91.1(3)
C2 Fe1 C2 16_455 14_446 89.4(4)
C2 Fe1 C2 8_745 14_446 90.6(4)
C1 Fe1 C2 9_755 6_754 91.1(3)
C1 Fe1 C2 . 6_754 88.9(3)
C2 Fe1 C2 16_455 6_754 90.6(4)
C2 Fe1 C2 8_745 6_754 89.4(4)
C2 Fe1 C2 14_446 6_754 180.0(4)
C1 N1 Ce1 . . 148.7(8)
C2 N2 Ce1 . . 167.2(5)
Ce1 O1 H1A . . 116.5
H2A O2 H2B . . 110.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.163(12)
C1 Fe1 . 1.925(9)
C2 N2 . 1.167(9)
C2 Fe1 6_755 1.930(7)
Ce1 O1 . 2.351(7)
Ce1 O1 11_755 2.351(7)
Ce1 N2 . 2.444(6)
Ce1 N2 4_755 2.444(6)
Ce1 N2 11_755 2.444(6)
Ce1 N2 10_556 2.444(6)
Ce1 N1 . 2.483(8)
Ce1 N1 10_556 2.483(8)
Fe1 C1 9_755 1.925(9)
Fe1 C2 16_455 1.930(7)
Fe1 C2 8_745 1.930(7)
Fe1 C2 14_446 1.930(7)
Fe1 C2 6_754 1.930(7)
O1 H1A . 0.8503
O2 H2A . 0.8500
O2 H2B . 0.8500
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A O2 . 0.85 2.08 2.807(8) 144
O2 H2B N1 6_655 0.85 2.28 3.126(11) 177
