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#$Date: 2023-06-08 11:35:46 +0300 (Thu, 08 Jun 2023) $
#$Revision: 284409 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/73/8107317.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_8107317
loop_
_publ_author_name
'Zhao, Qiang'
'Chen, Xinyu'
'Huang, Guang'
_publ_section_title
;
 The crystal structure of catena-poly[(1,10-phenanthroline-κ2
 N,N′)-(μ3-2-hydroxybenzene-1,3-dicarboxylato-κ5
 O,O′:O″,O‴:O‴)cadmium(II)], C20H12CdN2O5
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1139
_journal_page_last               1141
_journal_paper_doi               10.1515/ncrs-2022-0389
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C20 H12 Cd N2 O5'
_chemical_formula_sum            'C20 H12 Cd N2 O5'
_chemical_formula_weight         472.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 102.210(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6308(6)
_cell_length_b                   10.5180(6)
_cell_length_c                   18.6325(11)
_cell_measurement_reflns_used    3195
_cell_measurement_temperature    249.99(10)
_cell_measurement_theta_max      28.7640
_cell_measurement_theta_min      2.9120
_cell_volume                     1653.17(18)
_computing_cell_refinement
'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015) [1]'
_computing_data_collection
'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015) [1]'
_computing_data_reduction
'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015) [1]'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009) [2]'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009) [2]'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015) [3]'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018) [4]'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      249.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -10.00  22.00   1.00    2.00    --   11.90  37.00 -60.00   32
  2  ω     42.00  78.00   1.00    2.00    --   11.90  37.00 -60.00   36
  3  ω     -2.00  27.00   1.00    2.00    --  -11.27 -99.00 -90.00   29
  4  ω    -35.00  56.00   1.00    2.00    --  -11.27  77.00  60.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0247948000
_diffrn_orient_matrix_UB_12      0.0637641000
_diffrn_orient_matrix_UB_13      0.0076700000
_diffrn_orient_matrix_UB_21      -0.0683550000
_diffrn_orient_matrix_UB_22      0.0218497000
_diffrn_orient_matrix_UB_23      -0.0251197000
_diffrn_orient_matrix_UB_31      -0.0421966000
_diffrn_orient_matrix_UB_32      0.0020056000
_diffrn_orient_matrix_UB_33      0.0287740000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8061
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.522
_diffrn_reflns_theta_min         2.236
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.374
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0313P)²+0.7797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3151
_reflns_number_total             3904
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0389_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               8107317
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15),
 C16(H16), C17(H17)
2.b Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.193
_oxdiff_exptl_absorpt_empirical_full_min 0.765
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3695(4) 0.8365(4) 0.0515(2) 0.0382(9) Uani 1 1 d . . . . .
H1 H 0.336367 0.756610 0.033028 0.046 Uiso 1 1 calc R U . . .
C2 C 0.2952(5) 0.9432(4) 0.0163(2) 0.0479(10) Uani 1 1 d . . . . .
H2 H 0.213366 0.934631 -0.024842 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3430(5) 1.0594(4) 0.0423(2) 0.0518(12) Uani 1 1 d . . . . .
H3 H 0.293761 1.131426 0.018957 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4657(5) 1.0728(3) 0.1039(2) 0.0409(9) Uani 1 1 d . . . . .
C5 C 0.5258(6) 1.1913(4) 0.1345(3) 0.0580(13) Uani 1 1 d . . . . .
H5 H 0.482046 1.266223 0.112630 0.070 Uiso 1 1 calc R U . . .
C6 C 0.6437(6) 1.1976(4) 0.1940(3) 0.0631(14) Uani 1 1 d . . . . .
H6 H 0.680347 1.276881 0.212146 0.076 Uiso 1 1 calc R U . . .
C7 C 0.7152(5) 1.0853(4) 0.2305(2) 0.0466(10) Uani 1 1 d . . . . .
C8 C 0.8364(6) 1.0861(5) 0.2936(3) 0.0664(14) Uani 1 1 d . . . . .
H8 H 0.874725 1.162858 0.314995 0.080 Uiso 1 1 calc R U . . .
C9 C 0.8980(5) 0.9745(5) 0.3235(2) 0.0602(13) Uani 1 1 d . . . . .
H9 H 0.979313 0.974455 0.365188 0.072 Uiso 1 1 calc R U . . .
C10 C 0.8393(4) 0.8617(4) 0.2917(2) 0.0452(10) Uani 1 1 d . . . . .
H10 H 0.882375 0.785986 0.312726 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6602(4) 0.9662(3) 0.2014(2) 0.0316(8) Uani 1 1 d . . . . .
C12 C 0.5346(4) 0.9601(3) 0.13741(19) 0.0299(7) Uani 1 1 d . . . . .
C13 C 0.7312(4) 0.5388(3) 0.30331(18) 0.0304(7) Uani 1 1 d . . . . .
C14 C 0.8224(4) 0.4643(3) 0.36670(17) 0.0243(7) Uani 1 1 d . . . . .
C15 C 0.9675(4) 0.4129(3) 0.36177(18) 0.0283(7) Uani 1 1 d . . . . .
H15 H 1.005965 0.426092 0.319349 0.034 Uiso 1 1 calc R U . . .
C16 C 1.0564(4) 0.3426(3) 0.4182(2) 0.0312(8) Uani 1 1 d . . . . .
H16 H 1.154504 0.310394 0.414228 0.037 Uiso 1 1 calc R U . . .
C17 C 0.9991(4) 0.3207(3) 0.48016(18) 0.0274(7) Uani 1 1 d . . . . .
H17 H 1.058028 0.271093 0.517487 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8547(3) 0.3708(3) 0.48870(17) 0.0230(6) Uani 1 1 d . . . . .
C19 C 0.7669(3) 0.4450(3) 0.43195(17) 0.0247(7) Uani 1 1 d . . . . .
C20 C 0.7964(4) 0.3452(3) 0.55748(18) 0.0281(7) Uani 1 1 d . . . . .
Cd1 Cd 0.61778(3) 0.66810(2) 0.17074(2) 0.03047(10) Uani 1 1 d . . . . .
N1 N 0.4861(3) 0.8441(2) 0.11056(15) 0.0275(6) Uani 1 1 d . . . . .
N2 N 0.7232(3) 0.8564(3) 0.23188(16) 0.0327(7) Uani 1 1 d . . . . .
O1 O 0.6350(3) 0.6223(2) 0.31404(14) 0.0409(6) Uani 1 1 d . . . . .
O2 O 0.7604(3) 0.5175(2) 0.24138(13) 0.0440(7) Uani 1 1 d . . . . .
O3 O 0.8661(3) 0.2708(3) 0.60399(13) 0.0446(6) Uani 1 1 d . . . . .
O4 O 0.6687(3) 0.4017(2) 0.56374(13) 0.0395(6) Uani 1 1 d . . . . .
O5 O 0.6271(3) 0.4971(2) 0.43793(14) 0.0411(6) Uani 1 1 d . . . . .
H5A H 0.601361 0.469848 0.474973 0.062 Uiso 1 1 calc R U . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 H1 118.7 . .
N1 C1 H1 118.7 . .
N1 C1 C2 122.5(4) . .
C1 C2 H2 120.4 . .
C3 C2 C1 119.2(4) . .
C3 C2 H2 120.4 . .
C2 C3 H3 119.7 . .
C2 C3 C4 120.6(4) . .
C4 C3 H3 119.7 . .
C3 C4 C5 124.5(4) . .
C3 C4 C12 117.1(4) . .
C12 C4 C5 118.4(4) . .
C4 C5 H5 119.2 . .
C6 C5 C4 121.6(4) . .
C6 C5 H5 119.2 . .
C5 C6 H6 119.1 . .
C5 C6 C7 121.8(4) . .
C7 C6 H6 119.1 . .
C8 C7 C6 124.3(4) . .
C8 C7 C11 117.4(4) . .
C11 C7 C6 118.3(4) . .
C7 C8 H8 120.1 . .
C9 C8 C7 119.9(4) . .
C9 C8 H8 120.1 . .
C8 C9 H9 120.3 . .
C8 C9 C10 119.5(4) . .
C10 C9 H9 120.3 . .
C9 C10 H10 118.6 . .
N2 C10 C9 122.7(4) . .
N2 C10 H10 118.6 . .
C7 C11 C12 119.7(3) . .
N2 C11 C7 121.8(3) . .
N2 C11 C12 118.5(3) . .
C4 C12 C11 120.3(3) . .
N1 C12 C4 121.7(3) . .
N1 C12 C11 118.0(3) . .
O1 C13 C14 119.8(3) . .
O2 C13 C14 117.3(3) . .
O2 C13 O1 122.8(3) . .
C15 C14 C13 119.0(3) . .
C15 C14 C19 118.5(3) . .
C19 C14 C13 122.5(3) . .
C14 C15 H15 119.2 . .
C16 C15 C14 121.6(3) . .
C16 C15 H15 119.2 . .
C15 C16 H16 120.2 . .
C17 C16 C15 119.5(3) . .
C17 C16 H16 120.2 . .
C16 C17 H17 119.2 . .
C16 C17 C18 121.6(3) . .
C18 C17 H17 119.2 . .
C17 C18 C19 118.6(3) . .
C17 C18 C20 120.0(3) . .
C19 C18 C20 121.3(3) . .
C18 C19 C14 120.1(3) . .
O5 C19 C14 119.0(3) . .
O5 C19 C18 120.9(3) . .
O3 C20 C18 121.1(3) . .
O3 C20 O4 122.4(3) . .
O4 C20 C18 116.5(3) . .
N1 Cd1 N2 70.49(10) . .
O1 Cd1 N1 81.24(9) 2_655 .
O1 Cd1 N2 113.09(9) 2_655 .
O2 Cd1 N1 171.92(10) . .
O2 Cd1 N2 101.54(10) . .
O2 Cd1 O1 101.27(9) . 2_655
O2 Cd1 O4 95.92(9) . 4_565
O4 Cd1 N1 89.98(9) 4_565 .
O4 Cd1 N2 124.82(9) 4_565 .
O4 Cd1 O1 114.00(9) 4_565 2_655
C1 N1 C12 118.8(3) . .
C1 N1 Cd1 123.9(2) . .
C12 N1 Cd1 117.2(2) . .
C10 N2 C11 118.7(3) . .
C10 N2 Cd1 125.6(3) . .
C11 N2 Cd1 115.7(2) . .
C13 O1 Cd1 147.2(2) . 2_655
C13 O2 Cd1 102.8(2) . .
C20 O4 Cd1 105.2(2) . 4_566
C19 O5 H5A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9300 .
C1 C2 1.387(5) .
C1 N1 1.327(4) .
C2 H2 0.9300 .
C2 C3 1.347(6) .
C3 H3 0.9300 .
C3 C4 1.395(6) .
C4 C5 1.422(6) .
C4 C12 1.410(5) .
C5 H5 0.9300 .
C5 C6 1.339(7) .
C6 H6 0.9300 .
C6 C7 1.436(6) .
C7 C8 1.398(6) .
C7 C11 1.406(5) .
C8 H8 0.9300 .
C8 C9 1.359(7) .
C9 H9 0.9300 .
C9 C10 1.374(6) .
C10 H10 0.9300 .
C10 N2 1.333(5) .
C11 C12 1.434(5) .
C11 N2 1.350(4) .
C12 N1 1.351(4) .
C13 C14 1.495(4) .
C13 O1 1.253(4) .
C13 O2 1.253(4) .
C14 C15 1.385(4) .
C14 C19 1.413(4) .
C15 H15 0.9300 .
C15 C16 1.378(5) .
C16 H16 0.9300 .
C16 C17 1.368(5) .
C17 H17 0.9300 .
C17 C18 1.393(4) .
C18 C19 1.401(4) .
C18 C20 1.497(4) .
C19 O5 1.351(3) .
C20 O3 1.226(4) .
C20 O4 1.279(4) .
Cd1 N1 2.332(3) .
Cd1 N2 2.368(3) .
Cd1 O1 2.309(2) 2_655
Cd1 O2 2.252(2) .
Cd1 O4 2.254(2) 4_565
O5 H5A 0.8200 .
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
C1 C2 C3 C4 0.0(6) . . . .
C2 C1 N1 C12 -0.1(5) . . . .
C2 C1 N1 Cd1 -179.0(3) . . . .
C2 C3 C4 C5 178.9(4) . . . .
C2 C3 C4 C12 -0.7(6) . . . .
C3 C4 C5 C6 179.8(4) . . . .
C3 C4 C12 C11 -179.4(3) . . . .
C3 C4 C12 N1 1.0(5) . . . .
C4 C5 C6 C7 -0.5(7) . . . .
C4 C12 N1 C1 -0.7(5) . . . .
C4 C12 N1 Cd1 178.3(2) . . . .
C5 C4 C12 C11 1.0(5) . . . .
C5 C4 C12 N1 -178.6(3) . . . .
C5 C6 C7 C8 -178.7(4) . . . .
C5 C6 C7 C11 1.2(6) . . . .
C6 C7 C8 C9 -179.0(4) . . . .
C6 C7 C11 C12 -0.8(5) . . . .
C6 C7 C11 N2 178.9(3) . . . .
C7 C8 C9 C10 -0.6(7) . . . .
C7 C11 C12 C4 -0.3(5) . . . .
C7 C11 C12 N1 179.3(3) . . . .
C7 C11 N2 C10 0.8(5) . . . .
C7 C11 N2 Cd1 -177.9(3) . . . .
C8 C7 C11 C12 179.1(3) . . . .
C8 C7 C11 N2 -1.2(5) . . . .
C8 C9 C10 N2 0.1(6) . . . .
C9 C10 N2 C11 -0.2(5) . . . .
C9 C10 N2 Cd1 178.3(3) . . . .
C11 C7 C8 C9 1.1(6) . . . .
C11 C12 N1 C1 179.8(3) . . . .
C11 C12 N1 Cd1 -1.3(4) . . . .
C12 C4 C5 C6 -0.6(6) . . . .
C12 C11 N2 C10 -179.6(3) . . . .
C12 C11 N2 Cd1 1.8(4) . . . .
C13 C14 C15 C16 -179.5(3) . . . .
C13 C14 C19 C18 177.9(3) . . . .
C13 C14 C19 O5 -0.9(5) . . . .
C14 C13 O1 Cd1 -83.7(5) . . . 2_655
C14 C13 O2 Cd1 -173.1(2) . . . .
C14 C15 C16 C17 1.3(5) . . . .
C15 C14 C19 C18 -2.6(5) . . . .
C15 C14 C19 O5 178.6(3) . . . .
C15 C16 C17 C18 -1.9(5) . . . .
C16 C17 C18 C19 0.2(5) . . . .
C16 C17 C18 C20 -179.7(3) . . . .
C17 C18 C19 C14 2.1(5) . . . .
C17 C18 C19 O5 -179.2(3) . . . .
C17 C18 C20 O3 -6.8(5) . . . .
C17 C18 C20 O4 175.1(3) . . . .
C18 C20 O4 Cd1 177.7(2) . . . 4_566
C19 C14 C15 C16 0.9(5) . . . .
C19 C18 C20 O3 173.2(3) . . . .
C19 C18 C20 O4 -4.9(4) . . . .
C20 C18 C19 C14 -178.0(3) . . . .
C20 C18 C19 O5 0.8(5) . . . .
N1 C1 C2 C3 0.4(6) . . . .
N2 C11 C12 C4 -180.0(3) . . . .
N2 C11 C12 N1 -0.4(5) . . . .
O1 C13 C14 C15 -154.0(3) . . . .
O1 C13 C14 C19 25.5(5) . . . .
O1 C13 O2 Cd1 3.8(4) . . . .
O2 C13 C14 C15 23.0(5) . . . .
O2 C13 C14 C19 -157.4(3) . . . .
O2 C13 O1 Cd1 99.5(5) . . . 2_655
O3 C20 O4 Cd1 -0.3(4) . . . 4_566
