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#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/27/8102760.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8102760
loop_
_publ_author_name
'Dao-Cheng Xia'
'Ying-Ying Liu'
_publ_section_title
;
 Crystal structure of diaqua(1,10-phenanthroline)cadmium(II)
 methanedisulfonate, Cd(H2O)2(C12H8N2)[CH2(SO3)2]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              527
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C13 H14 Cd N2 O8 S2'
_chemical_formula_sum            'C13 H14 Cd N2 O8 S2'
_chemical_formula_weight         502.78
_chemical_melting_point          ?
_chemical_name_systematic
;
 diaqua(1,10-phenanthroline) cadmium (II)methanedisulfonate
;
_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                83.706(6)
_cell_angle_beta                 72.775(5)
_cell_angle_gamma                86.733(6)
_cell_formula_units_Z            2
_cell_length_a                   7.8909(5)
_cell_length_b                   9.6712(7)
_cell_length_c                   12.2389(7)
_cell_measurement_reflns_used    3476
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2333
_cell_measurement_theta_min      3.4194
_cell_volume                     886.44(10)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis [3]'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 [5] (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6337
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87273
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0253P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                3072
_reflns_number_total             4010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3055.cff
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               8102760
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.91099(3) 0.28005(2) 0.716392(15) 0.03776(8) Uani 1 1 d . . .
S2 S 0.88256(9) 0.20889(7) 0.44733(5) 0.03470(16) Uani 1 1 d . . .
S1 S 0.56502(8) 0.14854(8) 0.65527(6) 0.03835(17) Uani 1 1 d . . .
O4 O 0.9667(3) 0.2511(3) 0.52767(14) 0.0613(7) Uani 1 1 d . . .
O3 O 0.4270(2) 0.0463(2) 0.69084(16) 0.0501(5) Uani 1 1 d . . .
O1 O 0.6687(2) 0.1438(2) 0.73681(14) 0.0492(5) Uani 1 1 d . . .
O2W O 1.1713(3) 0.3974(2) 0.65612(19) 0.0508(5) Uani 1 1 d D . .
O5 O 1.0022(3) 0.1277(2) 0.36371(15) 0.0526(6) Uani 1 1 d . . .
O1W O 1.0600(2) 0.0790(2) 0.75201(17) 0.0478(5) Uani 1 1 d D . .
O2 O 0.5038(3) 0.2868(2) 0.62779(18) 0.0572(6) Uani 1 1 d . . .
O6 O 0.7962(3) 0.3217(2) 0.39595(18) 0.0684(6) Uani 1 1 d . . .
N1 N 0.7596(3) 0.4898(2) 0.73687(17) 0.0398(5) Uani 1 1 d . . .
N2 N 0.8584(3) 0.3250(3) 0.90617(17) 0.0420(6) Uani 1 1 d . . .
C11 C 0.7834(3) 0.4514(3) 0.9293(2) 0.0395(7) Uani 1 1 d . . .
C4 C 0.6511(4) 0.6700(3) 0.8648(3) 0.0521(8) Uani 1 1 d . . .
C7 C 0.7512(4) 0.4999(4) 1.0389(2) 0.0555(9) Uani 1 1 d . . .
C5 C 0.6235(4) 0.7146(4) 0.9773(4) 0.0746(12) Uani 1 1 d . . .
H5 H 0.5729 0.8021 0.9931 0.090 Uiso 1 1 calc R . .
C13 C 0.7128(3) 0.0917(3) 0.5265(2) 0.0346(6) Uani 1 1 d . . .
H13A H 0.6433 0.0727 0.4767 0.041 Uiso 1 1 calc R . .
H13B H 0.7691 0.0045 0.5461 0.041 Uiso 1 1 calc R . .
C3 C 0.5971(4) 0.7484(4) 0.7783(3) 0.0675(10) Uani 1 1 d . . .
H3 H 0.5448 0.8362 0.7903 0.081 Uiso 1 1 calc R . .
C9 C 0.8744(5) 0.2832(5) 1.0988(3) 0.0712(12) Uani 1 1 d . . .
H9 H 0.9066 0.2234 1.1546 0.085 Uiso 1 1 calc R . .
C1 C 0.7037(4) 0.5671(4) 0.6577(3) 0.0551(8) Uani 1 1 d . . .
H1 H 0.7206 0.5335 0.5868 0.066 Uiso 1 1 calc R . .
C2 C 0.6211(4) 0.6962(4) 0.6763(3) 0.0691(10) Uani 1 1 d . . .
H2 H 0.5821 0.7470 0.6188 0.083 Uiso 1 1 calc R . .
C12 C 0.7321(3) 0.5396(3) 0.8414(2) 0.0382(7) Uani 1 1 d . . .
C6 C 0.6699(5) 0.6318(5) 1.0597(3) 0.0721(12) Uani 1 1 d . . .
H6 H 0.6479 0.6623 1.1322 0.087 Uiso 1 1 calc R . .
C8 C 0.8003(5) 0.4085(5) 1.1231(3) 0.0695(12) Uani 1 1 d . . .
H8 H 0.7810 0.4357 1.1965 0.083 Uiso 1 1 calc R . .
C10 C 0.9026(4) 0.2436(4) 0.9881(2) 0.0560(9) Uani 1 1 d . . .
H10 H 0.9544 0.1567 0.9715 0.067 Uiso 1 1 calc R . .
H2A H 1.173(4) 0.4829(14) 0.630(3) 0.084 Uiso 1 1 d D . .
H1A H 1.031(4) 0.013(3) 0.720(3) 0.084 Uiso 1 1 d D . .
H1B H 1.1711(16) 0.083(3) 0.743(3) 0.084 Uiso 1 1 d D . .
H2B H 1.272(2) 0.357(3) 0.644(3) 0.084 Uiso 1 1 d D . .
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'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd O1W 93.10(8) . . ?
O4 Cd O2W 84.26(7) . . ?
O1W Cd O2W 90.50(8) . . ?
O4 Cd N1 104.20(8) . . ?
O1W Cd N1 162.53(7) . . ?
O2W Cd N1 88.88(8) . . ?
O4 Cd O1 83.28(6) . . ?
O1W Cd O1 87.04(7) . . ?
O2W Cd O1 167.14(7) . . ?
N1 Cd O1 97.21(8) . . ?
O4 Cd N2 176.24(8) . . ?
O1W Cd N2 89.63(8) . . ?
O2W Cd N2 93.15(8) . . ?
N1 Cd N2 72.98(8) . . ?
O1 Cd N2 99.45(7) . . ?
O6 S2 O5 112.86(13) . . ?
O6 S2 O4 113.70(15) . . ?
O5 S2 O4 111.58(13) . . ?
O6 S2 C13 106.40(13) . . ?
O5 S2 C13 104.58(12) . . ?
O4 S2 C13 106.97(11) . . ?
O2 S1 O3 114.19(12) . . ?
O2 S1 O1 112.57(13) . . ?
O3 S1 O1 111.64(12) . . ?
O2 S1 C13 107.44(12) . . ?
O3 S1 C13 104.37(12) . . ?
O1 S1 C13 105.83(11) . . ?
S2 O4 Cd 141.40(12) . . ?
S1 O1 Cd 125.30(11) . . ?
Cd O2W H2A 121(2) . . ?
Cd O2W H2B 123(2) . . ?
H2A O2W H2B 115.0(17) . . ?
Cd O1W H1A 110(2) . . ?
Cd O1W H1B 118(2) . . ?
H1A O1W H1B 114.1(17) . . ?
C1 N1 C12 118.2(3) . . ?
C1 N1 Cd 126.8(2) . . ?
C12 N1 Cd 115.02(18) . . ?
C10 N2 C11 119.2(2) . . ?
C10 N2 Cd 126.7(2) . . ?
C11 N2 Cd 114.05(17) . . ?
N2 C11 C7 121.9(3) . . ?
N2 C11 C12 119.6(2) . . ?
C7 C11 C12 118.5(3) . . ?
C3 C4 C12 117.9(3) . . ?
C3 C4 C5 123.3(3) . . ?
C12 C4 C5 118.7(3) . . ?
C6 C7 C8 123.6(3) . . ?
C6 C7 C11 119.9(3) . . ?
C8 C7 C11 116.5(3) . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
S1 C13 S2 116.19(14) . . ?
S1 C13 H13A 108.2 . . ?
S2 C13 H13A 108.2 . . ?
S1 C13 H13B 108.2 . . ?
S2 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N1 C1 C2 122.6(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
N1 C12 C4 121.8(3) . . ?
N1 C12 C11 117.9(2) . . ?
C4 C12 C11 120.3(3) . . ?
C5 C6 C7 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
N2 C10 C9 122.6(4) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd O4 2.2657(17) . ?
Cd O1W 2.283(2) . ?
Cd O2W 2.2885(19) . ?
Cd N1 2.294(2) . ?
Cd O1 2.3207(18) . ?
Cd N2 2.321(2) . ?
S2 O6 1.438(2) . ?
S2 O5 1.4404(19) . ?
S2 O4 1.4421(18) . ?
S2 C13 1.784(3) . ?
S1 O2 1.435(2) . ?
S1 O3 1.4498(19) . ?
S1 O1 1.4619(19) . ?
S1 C13 1.782(2) . ?
O2W H2A 0.853(10) . ?
O2W H2B 0.847(10) . ?
O1W H1A 0.858(10) . ?
O1W H1B 0.852(10) . ?
N1 C1 1.322(4) . ?
N1 C12 1.370(3) . ?
N2 C10 1.323(4) . ?
N2 C11 1.348(4) . ?
C11 C7 1.417(4) . ?
C11 C12 1.438(4) . ?
C4 C3 1.389(5) . ?
C4 C12 1.400(4) . ?
C4 C5 1.440(5) . ?
C7 C6 1.409(5) . ?
C7 C8 1.411(5) . ?
C5 C6 1.341(5) . ?
C5 H5 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C3 C2 1.355(5) . ?
C3 H3 0.9300 . ?
C9 C8 1.340(5) . ?
C9 C10 1.398(4) . ?
C9 H9 0.9300 . ?
C1 C2 1.384(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 S2 O4 Cd 89.7(3) . . . . ?
O5 S2 O4 Cd -141.3(2) . . . . ?
C13 S2 O4 Cd -27.5(3) . . . . ?
O1W Cd O4 S2 103.2(3) . . . . ?
O2W Cd O4 S2 -166.6(3) . . . . ?
N1 Cd O4 S2 -79.2(3) . . . . ?
O1 Cd O4 S2 16.6(2) . . . . ?
N2 Cd O4 S2 -120.2(11) . . . . ?
O2 S1 O1 Cd -52.38(16) . . . . ?
O3 S1 O1 Cd 177.65(12) . . . . ?
C13 S1 O1 Cd 64.70(17) . . . . ?
O4 Cd O1 S1 -36.03(15) . . . . ?
O1W Cd O1 S1 -129.51(15) . . . . ?
O2W Cd O1 S1 -50.3(4) . . . . ?
N1 Cd O1 S1 67.50(15) . . . . ?
N2 Cd O1 S1 141.36(14) . . . . ?
O4 Cd N1 C1 6.0(2) . . . . ?
O1W Cd N1 C1 177.9(2) . . . . ?
O2W Cd N1 C1 89.8(2) . . . . ?
O1 Cd N1 C1 -78.8(2) . . . . ?
N2 Cd N1 C1 -176.6(2) . . . . ?
O4 Cd N1 C12 -171.35(17) . . . . ?
O1W Cd N1 C12 0.6(4) . . . . ?
O2W Cd N1 C12 -87.56(18) . . . . ?
O1 Cd N1 C12 103.80(18) . . . . ?
N2 Cd N1 C12 6.08(17) . . . . ?
O4 Cd N2 C10 -140.1(11) . . . . ?
O1W Cd N2 C10 -3.4(2) . . . . ?
O2W Cd N2 C10 -93.9(2) . . . . ?
N1 Cd N2 C10 178.2(2) . . . . ?
O1 Cd N2 C10 83.5(2) . . . . ?
O4 Cd N2 C11 36.1(13) . . . . ?
O1W Cd N2 C11 172.83(18) . . . . ?
O2W Cd N2 C11 82.35(18) . . . . ?
N1 Cd N2 C11 -5.51(17) . . . . ?
O1 Cd N2 C11 -100.23(18) . . . . ?
C10 N2 C11 C7 0.3(4) . . . . ?
Cd N2 C11 C7 -176.3(2) . . . . ?
C10 N2 C11 C12 -178.9(2) . . . . ?
Cd N2 C11 C12 4.5(3) . . . . ?
N2 C11 C7 C6 -179.0(3) . . . . ?
C12 C11 C7 C6 0.2(4) . . . . ?
N2 C11 C7 C8 -0.5(4) . . . . ?
C12 C11 C7 C8 178.7(2) . . . . ?
C3 C4 C5 C6 176.5(3) . . . . ?
C12 C4 C5 C6 -1.8(5) . . . . ?
O2 S1 C13 S2 49.40(18) . . . . ?
O3 S1 C13 S2 170.99(14) . . . . ?
O1 S1 C13 S2 -71.08(17) . . . . ?
O6 S2 C13 S1 -72.08(18) . . . . ?
O5 S2 C13 S1 168.26(14) . . . . ?
O4 S2 C13 S1 49.79(19) . . . . ?
C12 C4 C3 C2 1.2(5) . . . . ?
C5 C4 C3 C2 -177.1(3) . . . . ?
C12 N1 C1 C2 0.7(4) . . . . ?
Cd N1 C1 C2 -176.5(2) . . . . ?
C4 C3 C2 C1 -1.9(5) . . . . ?
N1 C1 C2 C3 0.9(5) . . . . ?
C1 N1 C12 C4 -1.4(4) . . . . ?
Cd N1 C12 C4 176.2(2) . . . . ?
C1 N1 C12 C11 176.3(2) . . . . ?
Cd N1 C12 C11 -6.1(3) . . . . ?
C3 C4 C12 N1 0.5(4) . . . . ?
C5 C4 C12 N1 178.9(3) . . . . ?
C3 C4 C12 C11 -177.2(3) . . . . ?
C5 C4 C12 C11 1.2(4) . . . . ?
N2 C11 C12 N1 1.0(4) . . . . ?
C7 C11 C12 N1 -178.2(2) . . . . ?
N2 C11 C12 C4 178.8(2) . . . . ?
C7 C11 C12 C4 -0.5(4) . . . . ?
C4 C5 C6 C7 1.6(5) . . . . ?
C8 C7 C6 C5 -179.2(3) . . . . ?
C11 C7 C6 C5 -0.9(5) . . . . ?
C10 C9 C8 C7 -0.1(5) . . . . ?
C6 C7 C8 C9 178.8(3) . . . . ?
C11 C7 C8 C9 0.4(5) . . . . ?
C11 N2 C10 C9 0.1(4) . . . . ?
Cd N2 C10 C9 176.2(2) . . . . ?
C8 C9 C10 N2 -0.2(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168344229
