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#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/72/7217263.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_7217263
loop_
_publ_author_name
'Galkina, Irina'
'Tufatullin, Artem'
'Krivolapov, Dmitry'
'Bakhtiyarova, Yuliya'
'Chubukaeva, Dinara'
'Stakheev, Vitaly'
'Galkin, Vladimir'
'Cherkasov, Rafael'
'Büchner, Bernd'
'Kataeva, Olga'
_publ_section_title
;
 Crystal structure of phosphonium carboxylate complexes. The role of the
 metal coordination geometry, ligand conformation and hydrogen bonding
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              9010
_journal_paper_doi               10.1039/C4CE01361A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C84 H80 Cu2 O10 P4, 2(Cd Cl4), 4(H2 O)'
_chemical_formula_sum            'C84 H88 Cd2 Cl8 Cu2 O14 P4'
_chemical_formula_weight         2080.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.370(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.8510(10)
_cell_length_b                   19.8050(10)
_cell_length_c                   12.6060(10)
_cell_measurement_reflns_used    5077
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.08
_cell_measurement_theta_min      2.33
_cell_volume                     4778.8(5)
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'
_computing_structure_refinement
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker Kappa APEX II CCD'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '0.5 deg frames in phi and omega'
_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  0.1062
_diffrn_reflns_av_sigmaI/netI    0.1758
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39633
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.9192
_exptl_absorpt_correction_T_min  0.7830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5628
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.0392
_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)+(0.0377P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                2199
_reflns_number_total             5628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01361a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7217262--7217274.cif.'
_cod_database_code               7217263
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cu1 Cu 1.06563(3) 0.0000 0.06340(6) 0.0271(2) Uani 1 2 d S
O1 O 1.03226(15) 0.06988(14) 0.1485(2) 0.0423(8) Uani 1 1 d .
O2 O 0.92306(15) 0.06976(14) 0.0422(2) 0.0385(8) Uani 1 1 d .
C1 C 0.9709(3) 0.0899(2) 0.1217(4) 0.0301(10) Uani 1 1 d .
C2 C 0.9528(2) 0.1450(2) 0.1940(4) 0.0416(12) Uani 1 1 d .
H2A H 0.9710 0.1322 0.2705 0.050 Uiso 1 1 calc R
H2B H 0.9758 0.1865 0.1824 0.050 Uiso 1 1 calc R
C3 C 0.8753(2) 0.1583(2) 0.1720(3) 0.0338(11) Uani 1 1 d .
H3A H 0.8525 0.1168 0.1843 0.041 Uiso 1 1 calc R
H3B H 0.8571 0.1703 0.0951 0.041 Uiso 1 1 calc R
P4 P 0.85243(6) 0.22396(6) 0.25489(10) 0.0349(3) Uani 1 1 d .
C5 C 0.9057(2) 0.2961(2) 0.2479(4) 0.0431(12) Uani 1 1 d .
C6 C 0.9612(3) 0.3113(3) 0.3338(5) 0.0675(16) Uani 1 1 d .
H6A H 0.9686 0.2878 0.3998 0.081 Uiso 1 1 calc R
C7 C 1.0065(3) 0.3622(4) 0.3224(7) 0.101(2) Uani 1 1 d .
H7A H 1.0454 0.3715 0.3804 0.121 Uiso 1 1 calc R
C8 C 0.9957(4) 0.3981(3) 0.2297(7) 0.095(2) Uani 1 1 d .
H8A H 1.0256 0.4335 0.2252 0.114 Uiso 1 1 calc R
C9 C 0.9417(4) 0.3836(3) 0.1429(6) 0.089(2) Uani 1 1 d .
H9A H 0.9351 0.4078 0.0777 0.106 Uiso 1 1 calc R
C10 C 0.8953(3) 0.3317(3) 0.1514(5) 0.0681(16) Uani 1 1 d .
H10A H 0.8577 0.3215 0.0919 0.082 Uiso 1 1 calc R
C11 C 0.7615(2) 0.2417(2) 0.1982(3) 0.0371(11) Uani 1 1 d .
C12 C 0.7353(3) 0.3063(3) 0.1792(4) 0.0519(14) Uani 1 1 d .
H12A H 0.7652 0.3433 0.1946 0.062 Uiso 1 1 calc R
C13 C 0.6640(3) 0.3157(3) 0.1369(4) 0.0655(16) Uani 1 1 d .
H13A H 0.6461 0.3591 0.1233 0.079 Uiso 1 1 calc R
C14 C 0.6208(3) 0.2629(3) 0.1157(4) 0.0624(16) Uani 1 1 d .
H14A H 0.5732 0.2701 0.0866 0.075 Uiso 1 1 calc R
C15 C 0.6452(3) 0.1984(3) 0.1360(4) 0.0628(16) Uani 1 1 d .
H15A H 0.6143 0.1622 0.1224 0.075 Uiso 1 1 calc R
C16 C 0.7163(3) 0.1872(3) 0.1769(4) 0.0511(13) Uani 1 1 d .
H16A H 0.7334 0.1434 0.1900 0.061 Uiso 1 1 calc R
C17 C 0.8660(2) 0.1979(2) 0.3946(3) 0.0347(11) Uani 1 1 d .
C18 C 0.8470(2) 0.2413(2) 0.4673(4) 0.0486(13) Uani 1 1 d .
H18A H 0.8300 0.2841 0.4443 0.058 Uiso 1 1 calc R
C19 C 0.8533(3) 0.2212(3) 0.5738(4) 0.0583(15) Uani 1 1 d .
H19A H 0.8408 0.2506 0.6228 0.070 Uiso 1 1 calc R
C20 C 0.8777(2) 0.1586(3) 0.6079(4) 0.0561(14) Uani 1 1 d .
H20A H 0.8820 0.1453 0.6801 0.067 Uiso 1 1 calc R
C21 C 0.8958(3) 0.1151(3) 0.5359(4) 0.0587(15) Uani 1 1 d .
H21A H 0.9125 0.0722 0.5595 0.070 Uiso 1 1 calc R
C22 C 0.8896(2) 0.1341(2) 0.4290(4) 0.0470(13) Uani 1 1 d .
H22A H 0.9014 0.1041 0.3801 0.056 Uiso 1 1 calc R
O1W O 1.1721(2) 0.0000 0.1531(4) 0.0564(15) Uani 1 2 d SD
H1W1 H 1.201(2) 0.0000 0.116(4) 0.05(2) Uiso 1 2 d SD
H1W2 H 1.185(4) 0.0000 0.222(5) 0.069 Uiso 1 2 d SD
Cd1 Cd 1.20559(3) 0.5000 0.30779(4) 0.0529(2) Uani 1 2 d S
Cl1 Cl 1.19643(7) 0.59899(7) 0.41800(11) 0.0723(4) Uani 1 1 d .
Cl2 Cl 1.31714(9) 0.5000 0.25161(16) 0.0613(5) Uani 1 2 d S
Cl3 Cl 1.12284(10) 0.5000 0.12207(15) 0.0656(6) Uani 1 2 d S
O2W O 1.2533(4) 0.0308(5) 0.0121(8) 0.112(5) Uani 0.50 1 d P
H2W2 H 1.231(6) 0.027(7) -0.076(10) 0.169 Uiso 0.50 1 d P
H2W1 H 1.290(5) 0.0000 0.019(8) 0.118 Uiso 1 2 d S
O3W O 1.2295(6) 0.0000 0.3727(5) 0.150(3) Uani 1 2 d SD
H3W1 H 1.242(7) 0.0000 0.4428(10) 0.225 Uiso 1 2 d SD
H3W2 H 1.255(9) -0.035(7) 0.374(8) 0.225 Uiso 0.50 1 d PD
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O1 89.24(17) 6 .
O1 Cu1 O2 89.44(12) 6 5_755
O1 Cu1 O2 167.02(12) . 5_755
O1 Cu1 O2 167.02(12) 6 2_755
O1 Cu1 O2 89.44(12) . 2_755
O2 Cu1 O2 88.95(17) 5_755 2_755
O1 Cu1 O1W 98.12(13) 6 .
O1 Cu1 O1W 98.12(13) . .
O2 Cu1 O1W 94.84(13) 5_755 .
O2 Cu1 O1W 94.84(13) 2_755 .
O1 Cu1 Cu1 84.86(9) 6 5_755
O1 Cu1 Cu1 84.86(9) . 5_755
O2 Cu1 Cu1 82.16(9) 5_755 5_755
O2 Cu1 Cu1 82.16(9) 2_755 5_755
O1W Cu1 Cu1 175.78(15) . 5_755
C1 O1 Cu1 121.6(3) . .
C1 O2 Cu1 124.5(3) . 5_755
O1 C1 O2 126.8(4) . .
O1 C1 C2 115.9(4) . .
O2 C1 C2 117.3(4) . .
C3 C2 C1 113.9(4) . .
C3 C2 H2A 108.8 . .
C1 C2 H2A 108.8 . .
C3 C2 H2B 108.8 . .
C1 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
C2 C3 P4 114.9(3) . .
C2 C3 H3A 108.5 . .
P4 C3 H3A 108.5 . .
C2 C3 H3B 108.5 . .
P4 C3 H3B 108.5 . .
H3A C3 H3B 107.5 . .
C17 P4 C11 108.82(19) . .
C17 P4 C5 110.0(2) . .
C11 P4 C5 111.7(2) . .
C17 P4 C3 111.6(2) . .
C11 P4 C3 107.0(2) . .
C5 P4 C3 107.68(19) . .
C6 C5 C10 119.4(5) . .
C6 C5 P4 120.1(4) . .
C10 C5 P4 120.0(4) . .
C5 C6 C7 119.4(6) . .
C5 C6 H6A 120.3 . .
C7 C6 H6A 120.3 . .
C8 C7 C6 121.4(6) . .
C8 C7 H7A 119.3 . .
C6 C7 H7A 119.3 . .
C7 C8 C9 120.5(7) . .
C7 C8 H8A 119.8 . .
C9 C8 H8A 119.8 . .
C8 C9 C10 119.5(6) . .
C8 C9 H9A 120.2 . .
C10 C9 H9A 120.2 . .
C5 C10 C9 119.8(6) . .
C5 C10 H10A 120.1 . .
C9 C10 H10A 120.1 . .
C12 C11 C16 119.7(4) . .
C12 C11 P4 123.0(4) . .
C16 C11 P4 117.2(3) . .
C11 C12 C13 119.4(5) . .
C11 C12 H12A 120.3 . .
C13 C12 H12A 120.3 . .
C14 C13 C12 120.6(5) . .
C14 C13 H13A 119.7 . .
C12 C13 H13A 119.7 . .
C13 C14 C15 121.3(5) . .
C13 C14 H14A 119.4 . .
C15 C14 H14A 119.4 . .
C14 C15 C16 119.7(5) . .
C14 C15 H15A 120.2 . .
C16 C15 H15A 120.2 . .
C11 C16 C15 119.4(5) . .
C11 C16 H16A 120.3 . .
C15 C16 H16A 120.3 . .
C22 C17 C18 119.5(4) . .
C22 C17 P4 121.7(3) . .
C18 C17 P4 118.6(4) . .
C19 C18 C17 119.9(5) . .
C19 C18 H18A 120.1 . .
C17 C18 H18A 120.1 . .
C20 C19 C18 120.4(5) . .
C20 C19 H19A 119.8 . .
C18 C19 H19A 119.8 . .
C19 C20 C21 120.0(5) . .
C19 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C20 C21 C22 120.5(5) . .
C20 C21 H21A 119.8 . .
C22 C21 H21A 119.8 . .
C21 C22 C17 119.7(5) . .
C21 C22 H22A 120.1 . .
C17 C22 H22A 120.1 . .
Cu1 O1W H1W1 116(4) . .
Cu1 O1W H1W2 123(5) . .
H1W1 O1W H1W2 121(7) . .
Cl1 Cd1 Cl1 107.09(7) . 6_565
Cl1 Cd1 Cl3 114.05(4) . .
Cl1 Cd1 Cl3 114.05(4) 6_565 .
Cl1 Cd1 Cl2 111.56(4) . .
Cl1 Cd1 Cl2 111.56(4) 6_565 .
Cl3 Cd1 Cl2 98.50(6) . .
O2W O2W H2W2 86(7) 6 .
O2W O2W H2W1 49(4) 6 .
H2W2 O2W H2W1 98(9) . .
H3W1 O3W H3W2 88(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.970(3) 6
Cu1 O1 1.970(3) .
Cu1 O2 1.972(3) 5_755
Cu1 O2 1.972(3) 2_755
Cu1 O1W 2.116(5) .
Cu1 Cu1 2.6714(14) 5_755
O1 C1 1.240(5) .
O2 C1 1.249(5) .
O2 Cu1 1.972(3) 5_755
C1 C2 1.524(5) .
C2 C3 1.511(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 P4 1.801(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
P4 C17 1.785(4) .
P4 C11 1.792(4) .
P4 C5 1.793(5) .
C5 C6 1.359(6) .
C5 C10 1.374(6) .
C6 C7 1.384(7) .
C6 H6A 0.9300 .
C7 C8 1.336(8) .
C7 H7A 0.9300 .
C8 C9 1.345(8) .
C8 H8A 0.9300 .
C9 C10 1.402(7) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.378(6) .
C11 C16 1.384(6) .
C12 C13 1.386(6) .
C12 H12A 0.9300 .
C13 C14 1.333(7) .
C13 H13A 0.9300 .
C14 C15 1.366(7) .
C14 H14A 0.9300 .
C15 C16 1.386(6) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C22 1.376(6) .
C17 C18 1.380(5) .
C18 C19 1.374(6) .
C18 H18A 0.9300 .
C19 C20 1.359(7) .
C19 H19A 0.9300 .
C20 C21 1.367(6) .
C20 H20A 0.9300 .
C21 C22 1.373(6) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
O1W H1W1 0.843(10) .
O1W H1W2 0.84(6) .
Cd1 Cl1 2.4374(13) .
Cd1 Cl1 2.4374(13) 6_565
Cd1 Cl3 2.4781(19) .
Cd1 Cl2 2.4971(18) .
O2W O2W 1.22(2) 6
O2W H2W2 1.08(12) .
O2W H2W1 0.93(7) .
O3W H3W1 0.852(10) .
O3W H3W2 0.855(10) .
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
O1 Cu1 O1 C1 -85.4(3) 6
O2 Cu1 O1 C1 -1.2(7) 5_755
O2 Cu1 O1 C1 81.7(3) 2_755
O1W Cu1 O1 C1 176.5(3) .
Cu1 Cu1 O1 C1 -0.5(3) 5_755
Cu1 O1 C1 O2 0.7(6) .
Cu1 O1 C1 C2 -178.9(3) .
Cu1 O2 C1 O1 -0.5(6) 5_755
Cu1 O2 C1 C2 179.2(3) 5_755
O1 C1 C2 C3 -169.0(4) .
O2 C1 C2 C3 11.3(6) .
C1 C2 C3 P4 -179.2(3) .
C2 C3 P4 C17 -71.6(4) .
C2 C3 P4 C11 169.5(3) .
C2 C3 P4 C5 49.2(4) .
C17 P4 C5 C6 18.2(5) .
C11 P4 C5 C6 139.1(4) .
C3 P4 C5 C6 -103.7(4) .
C17 P4 C5 C10 -169.0(4) .
C11 P4 C5 C10 -48.1(4) .
C3 P4 C5 C10 69.2(4) .
C10 C5 C6 C7 -0.5(8) .
P4 C5 C6 C7 172.4(4) .
C5 C6 C7 C8 2.2(10) .
C6 C7 C8 C9 -3.0(11) .
C7 C8 C9 C10 2.1(11) .
C6 C5 C10 C9 -0.5(8) .
P4 C5 C10 C9 -173.3(4) .
C8 C9 C10 C5 -0.3(9) .
C17 P4 C11 C12 105.7(4) .
C5 P4 C11 C12 -15.9(5) .
C3 P4 C11 C12 -133.5(4) .
C17 P4 C11 C16 -71.9(4) .
C5 P4 C11 C16 166.5(3) .
C3 P4 C11 C16 48.9(4) .
C16 C11 C12 C13 -1.3(7) .
P4 C11 C12 C13 -178.8(3) .
C11 C12 C13 C14 0.7(8) .
C12 C13 C14 C15 0.8(8) .
C13 C14 C15 C16 -1.5(8) .
C12 C11 C16 C15 0.5(7) .
P4 C11 C16 C15 178.2(3) .
C14 C15 C16 C11 0.9(7) .
C11 P4 C17 C22 116.5(4) .
C5 P4 C17 C22 -120.8(4) .
C3 P4 C17 C22 -1.4(4) .
C11 P4 C17 C18 -58.5(4) .
C5 P4 C17 C18 64.2(4) .
C3 P4 C17 C18 -176.3(3) .
C22 C17 C18 C19 1.4(7) .
P4 C17 C18 C19 176.5(4) .
C17 C18 C19 C20 -0.4(7) .
C18 C19 C20 C21 -0.3(8) .
C19 C20 C21 C22 0.0(8) .
C20 C21 C22 C17 1.0(7) .
C18 C17 C22 C21 -1.7(7) .
P4 C17 C22 C21 -176.6(4) .
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1 PubChem 139198947
