#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/56/2235668.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_2235668
loop_
_publ_author_name
'Li, Hong-Jin'
'Gao, Zhu-Qing'
'Gu, Jin-Zhong'
_publ_section_title
;
 Poly[diaquabis(nitrato-κ²O,O')bis(1,10-phenanthroline-κ²N,N')-μ₃-succinato-dicadmium]
;
_journal_coeditor_code           WM2640
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m899
_journal_paper_doi               10.1107/S1600536812025287
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cd2 (C4 H4 O4) (N O3)2 (C12 H8 N2)2 (H2 O)2]'
_chemical_formula_sum            'C28 H24 Cd2 N6 O12'
_chemical_formula_weight         861.33
_chemical_name_systematic
;
Poly[diaquabis(nitrato-κ²O,O')bis(1,10-phenanthroline-
κ²N,N')-μ₃-succinato-dicadmium]
;
_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                102.284(2)
_cell_angle_beta                 106.059(2)
_cell_angle_gamma                107.003(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7349(13)
_cell_length_b                   9.4467(16)
_cell_length_c                   11.2063(18)
_cell_measurement_reflns_used    4041
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.38
_cell_volume                     713.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω 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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5357
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  0.6332
_exptl_absorpt_correction_T_min  0.5721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2617
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0256
_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/[σ²(Fo²)+(0.0381P)²+3.2233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                2333
_reflns_number_total             2617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm2640.cif
_cod_data_source_block           I
_cod_database_code               2235668
_cod_database_fobs_code          2235668
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd Cd1 0.04544(4) 0.84510(4) 0.07477(3) 0.01071(12) Uani d . 1 1
N N2 0.2174(5) 1.0166(4) 0.2915(4) 0.0132(8) Uani d . 1 1
N N1 -0.0501(5) 0.7203(4) 0.2200(4) 0.0142(8) Uani d . 1 1
C C5 -0.1372(7) 0.5878(6) 0.4074(5) 0.0177(10) Uani d . 1 1
H H5 -0.1662 0.5412 0.4702 0.021 Uiso calc R 1 1
C C14 0.3403(6) 1.1629(5) 0.3271(4) 0.0153(9) Uani d . 1 1
H H14 0.3565 1.2070 0.2604 0.018 Uiso calc R 1 1
C C3 -0.1898(7) 0.5807(5) 0.1841(5) 0.0174(10) Uani d . 1 1
H H3 -0.2601 0.5262 0.0933 0.021 Uiso calc R 1 1
C C13 0.4480(7) 1.2563(5) 0.4588(5) 0.0178(10) Uani d . 1 1
H H13 0.5356 1.3604 0.4803 0.021 Uiso calc R 1 1
C C6 0.0091(7) 0.7368(6) 0.4475(4) 0.0155(9) Uani d . 1 1
C C7 0.0472(6) 0.7983(5) 0.3497(4) 0.0123(9) Uani d . 1 1
C C11 0.1893(6) 0.9555(5) 0.3877(4) 0.0131(9) Uani d . 1 1
C C8 0.1133(7) 0.8288(6) 0.5828(4) 0.0180(10) Uani d . 1 1
H H8 0.0885 0.7863 0.6487 0.022 Uiso calc R 1 1
C C9 0.2449(7) 0.9734(6) 0.6180(5) 0.0200(10) Uani d . 1 1
H H9 0.3107 1.0318 0.7084 0.024 Uiso calc R 1 1
C C10 0.2890(6) 1.0423(5) 0.5221(4) 0.0141(9) Uani d . 1 1
C C12 0.4230(7) 1.1927(5) 0.5559(5) 0.0187(10) Uani d . 1 1
H H12 0.4973 1.2515 0.6454 0.022 Uiso calc R 1 1
C C4 -0.2371(7) 0.5112(6) 0.2757(5) 0.0197(10) Uani d . 1 1
H H4 -0.3380 0.4114 0.2467 0.024 Uiso calc R 1 1
O O1W 0.2864(5) 0.7375(4) 0.1138(3) 0.0147(7) Uani d D 1 1
O O4 0.0112(4) 0.7484(4) -0.1567(3) 0.0166(7) Uani d . 1 1
O O3 -0.1556(5) 0.5788(4) -0.0899(3) 0.0193(7) Uani d . 1 1
N N3 -0.1132(5) 0.6148(4) -0.1844(4) 0.0129(8) Uani d . 1 1
O O5 -0.1930(5) 0.5236(4) -0.2976(3) 0.0226(8) Uani d . 1 1
O O1 -0.1906(4) 0.9255(4) -0.0170(3) 0.0141(6) Uani d . 1 1
O O2 -0.3962(5) 0.7674(4) 0.0468(3) 0.0204(7) Uani d . 1 1
C C1 -0.3553(6) 0.8680(5) -0.0059(4) 0.0103(8) Uani d . 1 1
C C2 -0.5043(6) 0.9368(5) -0.0573(4) 0.0118(9) Uani d . 1 1
H H2A -0.6357 0.8539 -0.0978 0.014 Uiso calc R 1 1
H H2B -0.4758 0.9823 -0.1247 0.014 Uiso calc R 1 1
H H1B 0.238(7) 0.6402(19) 0.106(5) 0.018 Uiso d D 1 1
H H1A 0.373(5) 0.736(6) 0.080(5) 0.018 Uiso d D 1 1
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'
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'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 O1W . . 165.04(11)
O1 Cd1 N1 . . 107.49(12)
O1W Cd1 N1 . . 83.07(12)
O1 Cd1 N2 . . 107.06(12)
O1W Cd1 N2 . . 86.20(12)
N1 Cd1 N2 . . 70.97(13)
O1 Cd1 O1 . 2_575 71.54(12)
O1W Cd1 O1 . 2_575 103.94(10)
N1 Cd1 O1 . 2_575 153.21(12)
N2 Cd1 O1 . 2_575 83.58(11)
O1 Cd1 O4 . . 81.10(11)
O1W Cd1 O4 . . 83.94(11)
N1 Cd1 O4 . . 133.14(12)
N2 Cd1 O4 . . 152.10(12)
O1 Cd1 O4 2_575 . 73.64(10)
O1 Cd1 O3 . . 87.96(11)
O1W Cd1 O3 . . 82.85(11)
N1 Cd1 O3 . . 82.58(12)
N2 Cd1 O3 . . 152.40(12)
O1 Cd1 O3 2_575 . 123.65(10)
O4 Cd1 O3 . . 51.17(10)
C14 N2 C11 . . 118.1(4)
C14 N2 Cd1 . . 126.2(3)
C11 N2 Cd1 . . 115.7(3)
C3 N1 C7 . . 118.5(4)
C3 N1 Cd1 . . 125.0(3)
C7 N1 Cd1 . . 116.5(3)
C4 C5 C6 . . 118.8(4)
C4 C5 H5 . . 120.6
C6 C5 H5 . . 120.6
N2 C14 C13 . . 123.4(4)
N2 C14 H14 . . 118.3
C13 C14 H14 . . 118.3
N1 C3 C4 . . 122.3(4)
N1 C3 H3 . . 118.9
C4 C3 H3 . . 118.9
C12 C13 C14 . . 118.3(4)
C12 C13 H13 . . 120.8
C14 C13 H13 . . 120.8
C7 C6 C5 . . 117.9(4)
C7 C6 C8 . . 119.6(4)
C5 C6 C8 . . 122.5(4)
N1 C7 C6 . . 122.8(4)
N1 C7 C11 . . 117.9(4)
C6 C7 C11 . . 119.3(4)
N2 C11 C10 . . 122.0(4)
N2 C11 C7 . . 118.5(4)
C10 C11 C7 . . 119.4(4)
C9 C8 C6 . . 121.2(4)
C9 C8 H8 . . 119.4
C6 C8 H8 . . 119.4
C8 C9 C10 . . 121.5(4)
C8 C9 H9 . . 119.2
C10 C9 H9 . . 119.2
C12 C10 C11 . . 118.3(4)
C12 C10 C9 . . 122.7(4)
C11 C10 C9 . . 119.0(4)
C13 C12 C10 . . 119.8(4)
C13 C12 H12 . . 120.1
C10 C12 H12 . . 120.1
C5 C4 C3 . . 119.9(4)
C5 C4 H4 . . 120.1
C3 C4 H4 . . 120.1
Cd1 O1W H1B . . 112(4)
Cd1 O1W H1A . . 132(4)
H1B O1W H1A . . 99(5)
N3 O4 Cd1 . . 97.2(2)
N3 O3 Cd1 . . 94.7(2)
O5 N3 O4 . . 121.9(4)
O5 N3 O3 . . 121.5(4)
O4 N3 O3 . . 116.6(3)
C1 O1 Cd1 . . 117.6(3)
C1 O1 Cd1 . 2_575 132.2(3)
Cd1 O1 Cd1 . 2_575 108.46(12)
O2 C1 O1 . . 124.8(4)
O2 C1 C2 . . 119.1(4)
O1 C1 C2 . . 116.0(4)
C1 C2 C2 . 2_475 108.6(4)
C1 C2 H2A . . 110.0
C2 C2 H2A 2_475 . 110.0
C1 C2 H2B . . 110.0
C2 C2 H2B 2_475 . 110.0
H2A C2 H2B . . 108.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O1 . 2.253(3)
Cd1 O1W . 2.355(3)
Cd1 N1 . 2.358(4)
Cd1 N2 . 2.360(4)
Cd1 O1 2_575 2.439(3)
Cd1 O4 . 2.470(3)
Cd1 O3 . 2.511(3)
N2 C14 . 1.327(6)
N2 C11 . 1.365(6)
N1 C3 . 1.330(6)
N1 C7 . 1.355(6)
C5 C4 . 1.374(7)
C5 C6 . 1.407(7)
C5 H5 . 0.9500
C14 C13 . 1.410(6)
C14 H14 . 0.9500
C3 C4 . 1.405(7)
C3 H3 . 0.9500
C13 C12 . 1.381(7)
C13 H13 . 0.9500
C6 C7 . 1.406(6)
C6 C8 . 1.435(7)
C7 C11 . 1.453(6)
C11 C10 . 1.414(6)
C8 C9 . 1.340(7)
C8 H8 . 0.9500
C9 C10 . 1.437(7)
C9 H9 . 0.9500
C10 C12 . 1.389(7)
C12 H12 . 0.9500
C4 H4 . 0.9500
O1W H1B . 0.859(10)
O1W H1A . 0.859(10)
O4 N3 . 1.254(5)
O3 N3 . 1.275(5)
N3 O5 . 1.234(5)
O1 C1 . 1.282(5)
O1 Cd1 2_575 2.439(3)
O2 C1 . 1.232(5)
C1 C2 . 1.521(6)
C2 C2 2_475 1.528(9)
C2 H2A . 0.9900
C2 H2B . 0.9900
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
O1W H1B O3 2_565 0.859(10) 1.930(12) 2.786(5) 174(5)
O1W H1A O2 1_655 0.859(10) 1.875(17) 2.716(4) 166(5)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 Cd1 N2 C14 . . -73.4(4)
O1W Cd1 N2 C14 . . 99.5(4)
N1 Cd1 N2 C14 . . -176.5(4)
O1 Cd1 N2 C14 2_575 . -5.0(3)
O4 Cd1 N2 C14 . . 30.1(5)
O3 Cd1 N2 C14 . . 166.2(3)
O1 Cd1 N2 C11 . . 108.4(3)
O1W Cd1 N2 C11 . . -78.7(3)
N1 Cd1 N2 C11 . . 5.3(3)
O1 Cd1 N2 C11 2_575 . 176.8(3)
O4 Cd1 N2 C11 . . -148.1(3)
O3 Cd1 N2 C11 . . -12.0(5)
O1 Cd1 N1 C3 . . 72.5(4)
O1W Cd1 N1 C3 . . -96.7(4)
N2 Cd1 N1 C3 . . 175.0(4)
O1 Cd1 N1 C3 2_575 . 156.0(3)
O4 Cd1 N1 C3 . . -21.7(4)
O3 Cd1 N1 C3 . . -13.0(4)
O1 Cd1 N1 C7 . . -107.8(3)
O1W Cd1 N1 C7 . . 83.1(3)
N2 Cd1 N1 C7 . . -5.3(3)
O1 Cd1 N1 C7 2_575 . -24.3(5)
O4 Cd1 N1 C7 . . 158.0(3)
O3 Cd1 N1 C7 . . 166.7(3)
C11 N2 C14 C13 . . 2.3(6)
Cd1 N2 C14 C13 . . -175.8(3)
C7 N1 C3 C4 . . -1.1(7)
Cd1 N1 C3 C4 . . 178.6(3)
N2 C14 C13 C12 . . -0.6(7)
C4 C5 C6 C7 . . -1.0(7)
C4 C5 C6 C8 . . 176.5(4)
C3 N1 C7 C6 . . 1.3(6)
Cd1 N1 C7 C6 . . -178.5(3)
C3 N1 C7 C11 . . -175.4(4)
Cd1 N1 C7 C11 . . 4.8(5)
C5 C6 C7 N1 . . -0.2(7)
C8 C6 C7 N1 . . -177.8(4)
C5 C6 C7 C11 . . 176.4(4)
C8 C6 C7 C11 . . -1.1(6)
C14 N2 C11 C10 . . -1.1(6)
Cd1 N2 C11 C10 . . 177.3(3)
C14 N2 C11 C7 . . 176.7(4)
Cd1 N2 C11 C7 . . -5.0(5)
N1 C7 C11 N2 . . 0.2(6)
C6 C7 C11 N2 . . -176.7(4)
N1 C7 C11 C10 . . 178.0(4)
C6 C7 C11 C10 . . 1.1(6)
C7 C6 C8 C9 . . 0.8(7)
C5 C6 C8 C9 . . -176.6(5)
C6 C8 C9 C10 . . -0.6(7)
N2 C11 C10 C12 . . -1.8(6)
C7 C11 C10 C12 . . -179.5(4)
N2 C11 C10 C9 . . 176.9(4)
C7 C11 C10 C9 . . -0.9(6)
C8 C9 C10 C12 . . 179.2(4)
C8 C9 C10 C11 . . 0.6(7)
C14 C13 C12 C10 . . -2.4(7)
C11 C10 C12 C13 . . 3.5(7)
C9 C10 C12 C13 . . -175.1(4)
C6 C5 C4 C3 . . 1.2(7)
N1 C3 C4 C5 . . -0.1(7)
O1 Cd1 O4 N3 . . -91.1(2)
O1W Cd1 O4 N3 . . 89.2(2)
N1 Cd1 O4 N3 . . 14.6(3)
N2 Cd1 O4 N3 . . 159.1(3)
O1 Cd1 O4 N3 2_575 . -164.3(3)
O3 Cd1 O4 N3 . . 3.5(2)
O1 Cd1 O3 N3 . . 76.8(2)
O1W Cd1 O3 N3 . . -91.4(2)
N1 Cd1 O3 N3 . . -175.3(3)
N2 Cd1 O3 N3 . . -158.8(3)
O1 Cd1 O3 N3 2_575 . 10.6(3)
O4 Cd1 O3 N3 . . -3.4(2)
Cd1 O4 N3 O5 . . 172.9(3)
Cd1 O4 N3 O3 . . -6.0(4)
Cd1 O3 N3 O5 . . -173.1(3)
Cd1 O3 N3 O4 . . 5.9(4)
O1W Cd1 O1 C1 . . 118.5(4)
N1 Cd1 O1 C1 . . -15.1(3)
N2 Cd1 O1 C1 . . -90.0(3)
O1 Cd1 O1 C1 2_575 . -166.9(4)
O4 Cd1 O1 C1 . . 117.4(3)
O3 Cd1 O1 C1 . . 66.4(3)
O1W Cd1 O1 Cd1 . 2_575 -74.6(4)
N1 Cd1 O1 Cd1 . 2_575 151.83(13)
N2 Cd1 O1 Cd1 . 2_575 76.95(14)
O1 Cd1 O1 Cd1 2_575 2_575 0.0
O4 Cd1 O1 Cd1 . 2_575 -75.62(12)
O3 Cd1 O1 Cd1 . 2_575 -126.61(12)
Cd1 O1 C1 O2 . . -2.9(6)
Cd1 O1 C1 O2 2_575 . -166.1(3)
Cd1 O1 C1 C2 . . 174.2(3)
Cd1 O1 C1 C2 2_575 . 11.0(5)
O2 C1 C2 C2 . 2_475 81.3(6)
O1 C1 C2 C2 . 2_475 -96.0(5)
