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#$Date: 2022-10-24 10:50:15 +0300 (Mon, 24 Oct 2022) $
#$Revision: 278730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/59/8105950.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_8105950
loop_
_publ_author_name
'Tan, Yee Seng'
'Tiekink, Edward R.T.'
_publ_section_title
;
 Crystal structure of
 catena-poly{[μ2-1,2-bis(diphenylphosphino)ethane]dichloridocadmium(II)},
 C26H24CdCl2P2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1105
_journal_page_last               1107
_journal_paper_doi               10.1515/ncrs-2019-0371
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C26 H24 Cd Cl2 P2'
_chemical_formula_sum            'C26 H24 Cd Cl2 P2'
_chemical_formula_weight         581.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.9550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.20030(10)
_cell_length_b                   11.46550(10)
_cell_length_c                   16.73900(10)
_cell_measurement_reflns_used    21985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3300
_cell_measurement_theta_min      3.9100
_cell_volume                     2487.25(3)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2014/7 [3]'
_computing_structure_refinement  'SHELXL-2014/7 [3]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29209
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.058
_diffrn_reflns_theta_max         67.058
_diffrn_reflns_theta_min         3.922
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.307
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0238P)²+1.5877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0451
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4326
_reflns_number_total             4433
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0371_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8105950
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.283
_shelx_estimated_absorpt_t_max   0.464
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Cd Cd 0.24099(2) 0.37614(2) 0.45720(2) 0.01141(5) Uani 1 1 d . . . . .
Cl1 Cl 0.24002(3) 0.42277(4) 0.31518(2) 0.01976(10) Uani 1 1 d . . . . .
Cl2 Cl 0.14136(3) 0.21392(4) 0.49648(3) 0.01880(9) Uani 1 1 d . . . . .
P1 P 0.43166(3) 0.32444(4) 0.50754(2) 0.01034(9) Uani 1 1 d . . . . .
P2 P 0.16690(3) 0.54591(4) 0.53154(2) 0.01027(9) Uani 1 1 d . . . . .
C1 C 0.46585(13) 0.30945(14) 0.61680(10) 0.0118(3) Uani 1 1 d . . . . .
C2 C 0.38808(13) 0.27560(15) 0.65818(10) 0.0144(3) Uani 1 1 d . . . . .
H2 H 0.3208 0.2592 0.6286 0.017 Uiso 1 1 calc R U . . .
C3 C 0.40907(14) 0.26595(16) 0.74219(11) 0.0179(4) Uani 1 1 d . . . . .
H3 H 0.3562 0.2422 0.7701 0.021 Uiso 1 1 calc R U . . .
C4 C 0.50687(14) 0.29084(17) 0.78576(11) 0.0206(4) Uani 1 1 d . . . . .
H4 H 0.5210 0.2841 0.8434 0.025 Uiso 1 1 calc R U . . .
C5 C 0.58404(14) 0.32565(17) 0.74510(11) 0.0212(4) Uani 1 1 d . . . . .
H5 H 0.6509 0.3433 0.7750 0.025 Uiso 1 1 calc R U . . .
C6 C 0.56391(13) 0.33485(16) 0.66104(11) 0.0173(4) Uani 1 1 d . . . . .
H6 H 0.6171 0.3585 0.6335 0.021 Uiso 1 1 calc R U . . .
C7 C 0.47758(13) 0.19894(15) 0.45880(10) 0.0134(3) Uani 1 1 d . . . . .
C8 C 0.56929(14) 0.14136(16) 0.49142(12) 0.0164(4) Uani 1 1 d . . . . .
H8 H 0.6079 0.1637 0.5430 0.020 Uiso 1 1 calc R U . . .
C9 C 0.60379(14) 0.05108(16) 0.44790(13) 0.0212(4) Uani 1 1 d . . . . .
H9 H 0.6661 0.0115 0.4698 0.025 Uiso 1 1 calc R U . . .
C10 C 0.54756(16) 0.01878(17) 0.37283(12) 0.0243(4) Uani 1 1 d . . . . .
H10 H 0.5721 -0.0422 0.3431 0.029 Uiso 1 1 calc R U . . .
C11 C 0.45588(17) 0.07454(18) 0.34059(12) 0.0261(4) Uani 1 1 d . . . . .
H11 H 0.4171 0.0512 0.2893 0.031 Uiso 1 1 calc R U . . .
C12 C 0.42082(15) 0.16485(17) 0.38357(11) 0.0202(4) Uani 1 1 d . . . . .
H12 H 0.3580 0.2034 0.3616 0.024 Uiso 1 1 calc R U . . .
C13 C 0.51308(13) 0.44188(15) 0.48187(10) 0.0130(3) Uani 1 1 d . . . . .
H13A H 0.5864 0.4227 0.5029 0.016 Uiso 1 1 calc R U . . .
H13B H 0.5033 0.4492 0.4220 0.016 Uiso 1 1 calc R U . . .
C14 C 0.15531(12) 0.68822(15) 0.48320(10) 0.0119(3) Uani 1 1 d . . . . .
C15 C 0.12973(13) 0.78720(16) 0.52373(11) 0.0165(4) Uani 1 1 d . . . . .
H15 H 0.1193 0.7810 0.5782 0.020 Uiso 1 1 calc R U . . .
C16 C 0.11947(14) 0.89424(16) 0.48488(12) 0.0203(4) Uani 1 1 d . . . . .
H16 H 0.1023 0.9614 0.5128 0.024 Uiso 1 1 calc R U . . .
C17 C 0.13424(15) 0.90376(18) 0.40515(13) 0.0241(4) Uani 1 1 d . . . . .
H17 H 0.1274 0.9774 0.3787 0.029 Uiso 1 1 calc R U . . .
C18 C 0.15894(15) 0.80610(18) 0.36423(12) 0.0240(4) Uani 1 1 d . . . . .
H18 H 0.1688 0.8128 0.3097 0.029 Uiso 1 1 calc R U . . .
C19 C 0.16940(13) 0.69796(16) 0.40275(11) 0.0170(4) Uani 1 1 d . . . . .
H19 H 0.1861 0.6310 0.3745 0.020 Uiso 1 1 calc R U . . .
C20 C 0.23597(12) 0.56992(15) 0.63519(10) 0.0126(3) Uani 1 1 d . . . . .
C21 C 0.31405(13) 0.65336(17) 0.65099(11) 0.0165(4) Uani 1 1 d . . . . .
H21 H 0.3281 0.7011 0.6080 0.020 Uiso 1 1 calc R U . . .
C22 C 0.37145(14) 0.66716(18) 0.72913(12) 0.0222(4) Uani 1 1 d . . . . .
H22 H 0.4248 0.7239 0.7393 0.027 Uiso 1 1 calc R U . . .
C23 C 0.35093(15) 0.59816(19) 0.79242(12) 0.0229(4) Uani 1 1 d . . . . .
H23 H 0.3895 0.6082 0.8460 0.027 Uiso 1 1 calc R U . . .
C24 C 0.27397(14) 0.51480(18) 0.77695(11) 0.0218(4) Uani 1 1 d . . . . .
H24 H 0.2601 0.4674 0.8201 0.026 Uiso 1 1 calc R U . . .
C25 C 0.21690(14) 0.49968(16) 0.69913(11) 0.0173(4) Uani 1 1 d . . . . .
H25 H 0.1648 0.4415 0.6892 0.021 Uiso 1 1 calc R U . . .
C26 C 0.03491(12) 0.50648(15) 0.54192(10) 0.0127(3) Uani 1 1 d . . . . .
H26A H 0.0363 0.4321 0.5721 0.015 Uiso 1 1 calc R U . . .
H26B H 0.0068 0.5676 0.5734 0.015 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 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
Cl1 Cd Cl2 121.849(15) . .
Cl1 Cd P1 101.194(14) . .
Cl2 Cd P1 106.301(14) . .
Cl1 Cd P2 111.739(14) . .
Cl2 Cd P2 99.835(14) . .
P1 Cd P2 116.766(13) . .
C1 P1 C7 109.83(8) . .
C1 P1 C13 105.29(8) . .
C7 P1 C13 102.55(7) . .
C1 P1 Cd 113.26(5) . .
C7 P1 Cd 115.21(6) . .
C13 P1 Cd 109.70(6) . .
C14 P2 C20 105.87(8) . .
C14 P2 C26 105.19(8) . .
C20 P2 C26 105.00(7) . .
C14 P2 Cd 117.86(6) . .
C20 P2 Cd 113.80(5) . .
C26 P2 Cd 108.08(6) . .
C2 C1 C6 119.33(15) . .
C2 C1 P1 117.53(13) . .
C6 C1 P1 123.08(13) . .
C3 C2 C1 120.07(16) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 120.28(16) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 119.90(16) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 120.22(17) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C1 120.19(16) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
C12 C7 C8 119.89(16) . .
C12 C7 P1 117.43(13) . .
C8 C7 P1 122.57(14) . .
C9 C8 C7 119.53(18) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C10 C9 C8 120.17(18) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 120.59(17) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 119.66(19) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C11 C12 C7 120.15(18) . .
C11 C12 H12 119.9 . .
C7 C12 H12 119.9 . .
C13 C13 P1 111.21(14) 3_666 .
C13 C13 H13A 109.4 3_666 .
P1 C13 H13A 109.4 . .
C13 C13 H13B 109.4 3_666 .
P1 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C19 C14 C15 119.46(16) . .
C19 C14 P2 119.06(13) . .
C15 C14 P2 121.45(13) . .
C16 C15 C14 120.24(17) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 120.15(18) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C18 C17 C16 120.08(18) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 120.23(17) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C14 119.83(17) . .
C18 C19 H19 120.1 . .
C14 C19 H19 120.1 . .
C21 C20 C25 118.91(16) . .
C21 C20 P2 120.18(13) . .
C25 C20 P2 120.75(14) . .
C22 C21 C20 120.50(17) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C23 120.14(18) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 119.57(18) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C25 C24 C23 120.73(18) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C20 120.13(17) . .
C24 C25 H25 119.9 . .
C20 C25 H25 119.9 . .
C26 C26 P2 110.66(14) 3_566 .
C26 C26 H26A 109.5 3_566 .
P2 C26 H26A 109.5 . .
C26 C26 H26B 109.5 3_566 .
P2 C26 H26B 109.5 . .
H26A C26 H26B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd Cl1 2.4342(4) .
Cd Cl2 2.4391(4) .
Cd P1 2.5672(4) .
Cd P2 2.5993(4) .
P1 C1 1.8068(17) .
P1 C7 1.8143(17) .
P1 C13 1.8244(17) .
P2 C14 1.8148(17) .
P2 C20 1.8210(17) .
P2 C26 1.8399(16) .
C1 C2 1.398(2) .
C1 C6 1.394(2) .
C2 C3 1.385(2) .
C2 H2 0.9500 .
C3 C4 1.386(3) .
C3 H3 0.9500 .
C4 C5 1.387(3) .
C4 H4 0.9500 .
C5 C6 1.386(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.393(3) .
C7 C8 1.396(3) .
C8 C9 1.391(3) .
C8 H8 0.9500 .
C9 C10 1.383(3) .
C9 H9 0.9500 .
C10 C11 1.384(3) .
C10 H10 0.9500 .
C11 C12 1.389(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C13 1.531(3) 3_666
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C19 1.398(2) .
C14 C15 1.396(2) .
C15 C16 1.383(3) .
C15 H15 0.9500 .
C16 C17 1.389(3) .
C16 H16 0.9500 .
C17 C18 1.384(3) .
C17 H17 0.9500 .
C18 C19 1.392(3) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.394(3) .
C20 C25 1.400(2) .
C21 C22 1.390(3) .
C21 H21 0.9500 .
C22 C23 1.389(3) .
C22 H22 0.9500 .
C23 C24 1.383(3) .
C23 H23 0.9500 .
C24 C25 1.386(3) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C26 1.533(3) 3_566
C26 H26A 0.9900 .
C26 H26B 0.9900 .
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
C7 P1 C1 C2 -102.84(14) . . . .
C13 P1 C1 C2 147.40(13) . . . .
Cd P1 C1 C2 27.55(15) . . . .
C7 P1 C1 C6 80.03(16) . . . .
C13 P1 C1 C6 -29.73(17) . . . .
Cd P1 C1 C6 -149.58(13) . . . .
C6 C1 C2 C3 -0.9(3) . . . .
P1 C1 C2 C3 -178.15(13) . . . .
C1 C2 C3 C4 0.6(3) . . . .
C2 C3 C4 C5 0.1(3) . . . .
C3 C4 C5 C6 -0.5(3) . . . .
C4 C5 C6 C1 0.2(3) . . . .
C2 C1 C6 C5 0.5(3) . . . .
P1 C1 C6 C5 177.59(14) . . . .
C1 P1 C7 C12 149.56(14) . . . .
C13 P1 C7 C12 -98.88(15) . . . .
Cd P1 C7 C12 20.23(16) . . . .
C1 P1 C7 C8 -34.32(16) . . . .
C13 P1 C7 C8 77.23(15) . . . .
Cd P1 C7 C8 -163.66(12) . . . .
C12 C7 C8 C9 0.7(3) . . . .
P1 C7 C8 C9 -175.30(13) . . . .
C7 C8 C9 C10 0.1(3) . . . .
C8 C9 C10 C11 -0.9(3) . . . .
C9 C10 C11 C12 0.9(3) . . . .
C10 C11 C12 C7 -0.1(3) . . . .
C8 C7 C12 C11 -0.7(3) . . . .
P1 C7 C12 C11 175.53(15) . . . .
C1 P1 C13 C13 -64.85(18) . . . 3_666
C7 P1 C13 C13 -179.76(16) . . . 3_666
Cd P1 C13 C13 57.33(17) . . . 3_666
C20 P2 C14 C19 139.41(13) . . . .
C26 P2 C14 C19 -109.74(14) . . . .
Cd P2 C14 C19 10.74(15) . . . .
C20 P2 C14 C15 -42.50(15) . . . .
C26 P2 C14 C15 68.35(15) . . . .
Cd P2 C14 C15 -171.16(12) . . . .
C19 C14 C15 C16 -0.7(3) . . . .
P2 C14 C15 C16 -178.75(13) . . . .
C14 C15 C16 C17 0.2(3) . . . .
C15 C16 C17 C18 0.2(3) . . . .
C16 C17 C18 C19 -0.2(3) . . . .
C17 C18 C19 C14 -0.3(3) . . . .
C15 C14 C19 C18 0.7(3) . . . .
P2 C14 C19 C18 178.83(14) . . . .
C14 P2 C20 C21 -35.95(15) . . . .
C26 P2 C20 C21 -146.93(14) . . . .
Cd P2 C20 C21 95.08(14) . . . .
C14 P2 C20 C25 148.67(14) . . . .
C26 P2 C20 C25 37.69(16) . . . .
Cd P2 C20 C25 -80.30(14) . . . .
C25 C20 C21 C22 -0.5(3) . . . .
P2 C20 C21 C22 -175.98(14) . . . .
C20 C21 C22 C23 -0.4(3) . . . .
C21 C22 C23 C24 0.8(3) . . . .
C22 C23 C24 C25 -0.2(3) . . . .
C23 C24 C25 C20 -0.7(3) . . . .
C21 C20 C25 C24 1.1(3) . . . .
P2 C20 C25 C24 176.50(13) . . . .
C14 P2 C26 C26 63.81(18) . . . 3_566
C20 P2 C26 C26 175.28(16) . . . 3_566
Cd P2 C26 C26 -62.92(17) . . . 3_566
