#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/15/2211546.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_2211546
loop_
_publ_author_name
'Qing-Wei Wang'
'Xiu-Mei Li'
'Guang-Gang Gao'
'Lin-Fang Shi'
_publ_section_title
;Di-μ-succinato-κ⁴O:O'-bis[diaqua(1,10-phenanthroline-κ²N,N')cadmium(II)]
 dihydrate
;
_journal_coeditor_code           NG2154
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3483
_journal_page_last               m3485
_journal_paper_doi               10.1107/S1600536806049245
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cd2 (C4 H4 O4)2 (C12 H8 N2)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C32 H32 Cd2 N4 O12, 2(H2 O)'
_chemical_formula_sum            'C32 H36 Cd2 N4 O14'
_chemical_formula_weight         925.45
_chemical_name_systematic
;
Di-μ-succinato-κ⁴O:O'-bis[diaqua(1,10-phenanthroline-
κ²N,N')cadmium(II)] dihydrate
;
_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                95.13(3)
_cell_angle_beta                 104.18(3)
_cell_angle_gamma                104.86(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1775(16)
_cell_length_b                   8.4059(17)
_cell_length_c                   13.064(3)
_cell_measurement_reflns_used    3345
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.80
_cell_volume                     830.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5179
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SAINT; Bruker, 1998)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.914
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0333P)²+0.2504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                3585
_reflns_number_total             3670
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2154.cif
_cod_data_source_block           I
_cod_database_code               2211546
_cod_database_fobs_code          2211546
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
C C1 0.4307(2) 0.5657(2) 0.60854(13) 0.0257(3) Uani d . 1
C C2 0.2559(2) 0.5695(2) 0.53562(15) 0.0305(4) Uani d . 1
H H2A 0.1859 0.6014 0.5795 0.037 Uiso calc R 1
H H2B 0.1928 0.4577 0.4971 0.037 Uiso calc R 1
C C3 0.2731(2) 0.6885(2) 0.45460(15) 0.0301(4) Uani d . 1
H H3A 0.3434 0.7992 0.4918 0.036 Uiso calc R 1
H H3B 0.3332 0.6514 0.4058 0.036 Uiso calc R 1
C C4 0.0939(2) 0.6957(2) 0.39166(14) 0.0290(3) Uani d . 1
C C5 0.5801(3) 0.0654(3) 0.72708(18) 0.0385(4) Uani d . 1
H H5 0.5469 0.0369 0.6530 0.046 Uiso calc R 1
C C6 0.7293(3) 0.0290(3) 0.7862(2) 0.0467(5) Uani d . 1
H H6 0.7936 -0.0228 0.7519 0.056 Uiso calc R 1
C C7 0.7792(3) 0.0706(3) 0.8948(2) 0.0460(5) Uani d . 1
H H7 0.8790 0.0481 0.9351 0.055 Uiso calc R 1
C C8 0.6804(3) 0.1473(2) 0.94590(17) 0.0377(4) Uani d . 1
C C9 0.5305(2) 0.1779(2) 0.88022(14) 0.0297(4) Uani d . 1
C C10 0.7239(3) 0.1922(3) 1.05973(18) 0.0473(5) Uani d . 1
H H10 0.8233 0.1727 1.1027 0.057 Uiso calc R 1
C C11 0.6226(3) 0.2624(3) 1.10545(17) 0.0460(5) Uani d . 1
H H11 0.6544 0.2925 1.1794 0.055 Uiso calc R 1
C C12 0.4666(3) 0.2914(2) 1.04164(15) 0.0362(4) Uani d . 1
C C13 0.4207(2) 0.2509(2) 0.92921(14) 0.0291(3) Uani d . 1
C C14 0.3551(3) 0.3593(3) 1.08672(16) 0.0427(5) Uani d . 1
H H14 0.3816 0.3884 1.1605 0.051 Uiso calc R 1
C C15 0.2080(3) 0.3821(3) 1.02171(17) 0.0426(5) Uani d . 1
H H15 0.1317 0.4244 1.0507 0.051 Uiso calc R 1
C C16 0.1729(3) 0.3410(3) 0.91053(16) 0.0356(4) Uani d . 1
H H16 0.0738 0.3598 0.8667 0.043 Uiso calc R 1
N N1 0.4839(2) 0.13863(19) 0.77196(12) 0.0309(3) Uani d . 1
N N2 0.2750(2) 0.27635(19) 0.86518(12) 0.0298(3) Uani d . 1
O O1 0.42731(17) 0.45715(17) 0.66907(10) 0.0327(3) Uani d . 1
O O2 0.56978(17) 0.67088(18) 0.60829(12) 0.0364(3) Uani d . 1
O O1W 0.2956(2) 0.1199(2) 0.51853(12) 0.0357(3) Uani d . 1
O O3 0.03440(19) 0.80877(19) 0.42752(13) 0.0415(3) Uani d . 1
O O2W 0.1072(3) -0.0827(2) 0.65412(16) 0.0510(4) Uani d . 1
O O4 0.0068(2) 0.5933(2) 0.31022(12) 0.0444(3) Uani d . 1
Cd Cd1 0.236672(14) 0.216093(14) 0.678969(9) 0.02693(6) Uani d . 1
O O3W 0.8978(2) 0.6921(2) 0.73938(13) 0.0411(3) Uani d . 1
H HW11 0.221(5) 0.054(4) 0.478(3) 0.072(11) Uiso d . 1
H HW12 0.343(4) 0.188(3) 0.486(2) 0.044(7) Uiso d . 1
H HW21 0.084(4) -0.124(4) 0.595(3) 0.051(8) Uiso d . 1
H HW22 0.046(4) -0.141(4) 0.682(2) 0.053(8) Uiso d . 1
H HW31 0.792(5) 0.666(4) 0.702(3) 0.069(10) Uiso d . 1
H HW32 0.922(4) 0.599(4) 0.729(2) 0.056(8) Uiso d . 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
_geom_angle_publ_flag
O2 C1 O1 . . 122.77(16) ?
O2 C1 C2 . . 119.65(15) ?
O1 C1 C2 . . 117.56(16) ?
C1 C2 C3 . . 114.29(15) ?
C1 C2 H2A . . 108.7 ?
C3 C2 H2A . . 108.7 ?
C1 C2 H2B . . 108.7 ?
C3 C2 H2B . . 108.7 ?
H2A C2 H2B . . 107.6 ?
C4 C3 C2 . . 110.96(15) ?
C4 C3 H3A . . 109.4 ?
C2 C3 H3A . . 109.4 ?
C4 C3 H3B . . 109.4 ?
C2 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108.0 ?
O4 C4 O3 . . 121.40(17) ?
O4 C4 C3 . . 121.23(17) ?
O3 C4 C3 . . 117.34(17) ?
N1 C5 C6 . . 122.9(2) ?
N1 C5 H5 . . 118.6 ?
C6 C5 H5 . . 118.6 ?
C7 C6 C5 . . 119.0(2) ?
C7 C6 H6 . . 120.5 ?
C5 C6 H6 . . 120.5 ?
C6 C7 C8 . . 120.09(19) ?
C6 C7 H7 . . 120.0 ?
C8 C7 H7 . . 120.0 ?
C7 C8 C9 . . 117.17(19) ?
C7 C8 C10 . . 123.06(19) ?
C9 C8 C10 . . 119.8(2) ?
N1 C9 C8 . . 122.16(18) ?
N1 C9 C13 . . 118.53(16) ?
C8 C9 C13 . . 119.29(17) ?
C11 C10 C8 . . 120.9(2) ?
C11 C10 H10 . . 119.5 ?
C8 C10 H10 . . 119.5 ?
C10 C11 C12 . . 120.9(2) ?
C10 C11 H11 . . 119.5 ?
C12 C11 H11 . . 119.5 ?
C14 C12 C13 . . 117.74(19) ?
C14 C12 C11 . . 122.49(19) ?
C13 C12 C11 . . 119.8(2) ?
N2 C13 C12 . . 122.11(18) ?
N2 C13 C9 . . 118.64(16) ?
C12 C13 C9 . . 119.24(17) ?
C15 C14 C12 . . 119.58(19) ?
C15 C14 H14 . . 120.2 ?
C12 C14 H14 . . 120.2 ?
C14 C15 C16 . . 119.2(2) ?
C14 C15 H15 . . 120.4 ?
C16 C15 H15 . . 120.4 ?
N2 C16 C15 . . 122.85(19) ?
N2 C16 H16 . . 118.6 ?
C15 C16 H16 . . 118.6 ?
C5 N1 C9 . . 118.66(17) ?
C5 N1 Cd1 . . 125.50(14) ?
C9 N1 Cd1 . . 115.82(12) ?
C16 N2 C13 . . 118.48(16) ?
C16 N2 Cd1 . . 125.60(13) ?
C13 N2 Cd1 . . 115.79(12) ?
C1 O1 Cd1 . . 136.91(12) ?
Cd1 O1W HW11 . . 117(3) ?
Cd1 O1W HW12 . . 119.3(19) ?
HW11 O1W HW12 . . 108(3) ?
C4 O3 Cd1 . 2_566 109.43(12) ?
Cd1 O2W HW21 . . 113(2) ?
Cd1 O2W HW22 . . 133(2) ?
HW21 O2W HW22 . . 107(3) ?
O1 Cd1 O3 . 2_566 110.17(6) y
O1 Cd1 N2 . . 95.59(6) y
O3 Cd1 N2 2_566 . 116.03(6) y
O1 Cd1 N1 . . 87.23(6) y
O3 Cd1 N1 2_566 . 159.65(6) y
N2 Cd1 N1 . . 70.84(6) y
O1 Cd1 O1W . . 83.12(6) y
O3 Cd1 O1W 2_566 . 84.98(6) y
N2 Cd1 O1W . . 157.66(6) y
N1 Cd1 O1W . . 86.82(6) y
O1 Cd1 O2W . . 157.09(7) y
O3 Cd1 O2W 2_566 . 79.63(7) y
N2 Cd1 O2W . . 98.41(7) y
N1 Cd1 O2W . . 80.39(7) y
O1W Cd1 O2W . . 77.04(7) y
HW31 O3W HW32 . . 101(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O2 . 1.250(2) ?
C1 O1 . 1.259(2) ?
C1 C2 . 1.521(2) ?
C2 C3 . 1.527(2) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.514(2) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 O4 . 1.237(2) ?
C4 O3 . 1.276(2) ?
C5 N1 . 1.324(3) ?
C5 C6 . 1.396(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.363(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.404(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.411(2) ?
C8 C10 . 1.433(3) ?
C9 N1 . 1.357(2) ?
C9 C13 . 1.444(3) ?
C10 C11 . 1.350(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.434(3) ?
C11 H11 . 0.9300 ?
C12 C14 . 1.405(3) ?
C12 C13 . 1.410(3) ?
C13 N2 . 1.357(2) ?
C14 C15 . 1.360(3) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.402(3) ?
C15 H15 . 0.9300 ?
C16 N2 . 1.326(3) ?
C16 H16 . 0.9300 ?
Cd1 N1 . 2.3664(17) y
Cd1 N2 . 2.3661(16) y
Cd1 O1 . 2.2536(15) y
Cd1 O1W . 2.3812(15) y
O1W HW11 . 0.76(4) ?
O1W HW12 . 0.82(3) ?
Cd1 O2W . 2.4204(18) y
O2W HW21 . 0.77(3) ?
O2W HW22 . 0.78(3) ?
Cd1 O3 2_566 2.2567(16) y
O3W HW31 . 0.84(4) ?
O3W HW32 . 0.86(3) ?
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 HW12 O2 2_666 0.82(3) 1.92(3) 2.733(2) 172(3)
O1W HW11 O3 1_545 0.76(4) 2.16(4) 2.855(3) 153(3)
O2W HW21 O3 1_545 0.77(3) 2.13(3) 2.885(3) 169(3)
O2W HW22 O3W 1_445 0.78(3) 1.94(3) 2.721(3) 173(3)
O3W HW31 O2 . 0.84(4) 1.94(4) 2.759(2) 163(3)
O3W HW32 O4 2_666 0.86(3) 1.92(3) 2.777(2) 171(3)
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_4
_geom_torsion
O2 C1 C2 C3 . 9.4(2)
O1 C1 C2 C3 . -172.31(16)
C1 C2 C3 C4 . -175.25(15)
C2 C3 C4 O4 . -85.9(2)
C2 C3 C4 O3 . 92.3(2)
N1 C5 C6 C7 . -0.1(4)
C5 C6 C7 C8 . 0.6(4)
C6 C7 C8 C9 . 0.1(3)
C6 C7 C8 C10 . 179.1(2)
C7 C8 C9 N1 . -1.3(3)
C10 C8 C9 N1 . 179.66(18)
C7 C8 C9 C13 . 177.70(18)
C10 C8 C9 C13 . -1.4(3)
C7 C8 C10 C11 . -178.5(2)
C9 C8 C10 C11 . 0.5(3)
C8 C10 C11 C12 . 1.2(4)
C10 C11 C12 C14 . 177.9(2)
C10 C11 C12 C13 . -2.0(3)
C14 C12 C13 N2 . 0.3(3)
C11 C12 C13 N2 . -179.77(18)
C14 C12 C13 C9 . -178.81(17)
C11 C12 C13 C9 . 1.1(3)
N1 C9 C13 N2 . 0.4(2)
C8 C9 C13 N2 . -178.62(16)
N1 C9 C13 C12 . 179.55(16)
C8 C9 C13 C12 . 0.5(3)
C13 C12 C14 C15 . 0.6(3)
C11 C12 C14 C15 . -179.3(2)
C12 C14 C15 C16 . -1.5(3)
C14 C15 C16 N2 . 1.7(3)
C6 C5 N1 C9 . -1.0(3)
C6 C5 N1 Cd1 . 177.19(16)
C8 C9 N1 C5 . 1.8(3)
C13 C9 N1 C5 . -177.23(17)
C8 C9 N1 Cd1 . -176.63(14)
C13 C9 N1 Cd1 . 4.4(2)
C15 C16 N2 C13 . -0.8(3)
C15 C16 N2 Cd1 . -176.51(15)
C12 C13 N2 C16 . -0.2(3)
C9 C13 N2 C16 . 178.95(17)
C12 C13 N2 Cd1 . 175.91(14)
C9 C13 N2 Cd1 . -5.0(2)
O2 C1 O1 Cd1 . -164.04(13)
C2 C1 O1 Cd1 . 17.7(3)
O4 C4 O3 Cd1 2_566 0.0(2)
C3 C4 O3 Cd1 2_566 -178.18(12)
C1 O1 Cd1 O3 2_566 -14.78(19)
C1 O1 Cd1 N2 . -135.16(18)
C1 O1 Cd1 N1 . 154.40(18)
C1 O1 Cd1 O1W . 67.28(18)
C1 O1 Cd1 O2W . 97.3(2)
C16 N2 Cd1 O1 . 95.80(16)
C13 N2 Cd1 O1 . -79.97(13)
C16 N2 Cd1 O3 2_566 -19.88(18)
C13 N2 Cd1 O3 2_566 164.35(12)
C16 N2 Cd1 N1 . -179.10(17)
C13 N2 Cd1 N1 . 5.13(12)
C16 N2 Cd1 O1W . -178.71(15)
C13 N2 Cd1 O1W . 5.5(2)
C16 N2 Cd1 O2W . -102.39(17)
C13 N2 Cd1 O2W . 81.84(13)
C5 N1 Cd1 O1 . -86.31(17)
C9 N1 Cd1 O1 . 91.96(13)
C5 N1 Cd1 O3 2_566 63.3(2)
C9 N1 Cd1 O3 2_566 -118.48(18)
C5 N1 Cd1 N2 . 176.80(17)
C9 N1 Cd1 N2 . -4.93(12)
C5 N1 Cd1 O1W . -3.05(16)
C9 N1 Cd1 O1W . 175.21(13)
C5 N1 Cd1 O2W . 74.34(17)
C9 N1 Cd1 O2W . -107.40(14)
