#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:45:49 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223600 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/18/7231848.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_7231848
loop_
_publ_author_name
'Amo-Ochoa, Pilar'
'Castillo, Oscar'
'Delgado, Esther'
'Gallut, Ana'
'Hernández, Elisa'
'Perles, Josefina'
'Zamora, Félix'
_publ_section_title
;
 Copper dithiolene [Cu(SC6H2Cl2S)2]− units connected to
 alkaline/copper complexes: from ionic assemblies to discrete molecular
 entities and coordination polymers
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              957
_journal_paper_doi               10.1039/C8CE01594E
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C36 H52 Cl4 Cu K O6 S4'
_chemical_formula_weight         953.499
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-03-20 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.812(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2137(4)
_cell_length_b                   12.4992(5)
_cell_length_c                   15.7574(5)
_cell_measurement_reflns_used    8761
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      21.1468
_cell_measurement_theta_min      2.4074
_cell_volume                     2263.16(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            72313
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1259P)²+1.1195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.2052
_reflns_number_gt                2758
_reflns_number_total             4133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01594e2.cif
_cod_data_source_block           2_01599ElisaHernandez
_cod_depositor_comments
'Adding full bibliography for 7231844--7231848.cif.'
_cod_database_code               7231848
_publcif_datablock.id            {5e5abc6d-e66b-4e3f-8e0c-c3eb0fc9a58b}
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_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
C C1 0.5696(4) 0.6796(4) 0.6436(3) 0.0525(12) Uani d . . . 1
C C2 0.6745(4) 0.6280(4) 0.6561(3) 0.0497(11) Uani d . . . 1
C C3 0.7735(4) 0.6618(4) 0.7253(3) 0.0591(13) Uani d . . . 1
C C4 0.7698(5) 0.7443(4) 0.7826(4) 0.0695(16) Uani d . . . 1
H H4 0.8384 0.7661 0.8294 0.083 Uiso calc U . R 1
C C5 0.6648(5) 0.7949(5) 0.7707(4) 0.0689(15) Uani d . . . 1
H H5 0.6605 0.8514 0.8097 0.083 Uiso calc U . R 1
C C6 0.5678(5) 0.7628(4) 0.7026(4) 0.0635(13) Uani d . . . 1
C C7 1.0001(7) 0.0727(8) 0.2647(5) 0.110(3) Uani d . . . 1
H H7A 1.0372 0.0182 0.2378 0.132 Uiso calc U . R 1
H H7B 1.0613 0.1216 0.3021 0.132 Uiso calc U . R 1
C C8 0.9146(8) 0.1324(8) 0.1942(5) 0.114(3) Uani d . . . 1
H H8A 0.9146 0.2088 0.2107 0.137 Uiso calc U . R 1
H H8B 0.9297 0.1268 0.1364 0.137 Uiso calc U . R 1
C C9 0.8066(9) 0.0820(10) 0.1880(7) 0.148(4) Uani d . . . 1
H H9A 0.7706 0.049 0.1278 0.178 Uiso calc U . R 1
H H9B 0.7518 0.1352 0.1974 0.178 Uiso calc U . R 1
C C10 0.8347(12) -0.0023(13) 0.2605(8) 0.209(8) Uani d . . . 1
H H10A 0.7769 -0.0012 0.2918 0.25 Uiso calc U . R 1
H H10B 0.8346 -0.0743 0.2342 0.25 Uiso calc U . R 1
C C11 0.6990(6) -0.0939(7) 0.4381(5) 0.102(2) Uani d . . . 1
H H11A 0.7433 -0.1502 0.4196 0.122 Uiso calc U . R 1
H H11B 0.6383 -0.0659 0.3836 0.122 Uiso calc U . R 1
C C12 0.6467(10) -0.1369(9) 0.5003(8) 0.153(4) Uani d . . . 1
H H12A 0.6856 -0.2044 0.5273 0.184 Uiso calc U . R 1
H H12B 0.563 -0.1517 0.4689 0.184 Uiso calc U . R 1
C C13 0.6624(8) -0.0522(11) 0.5727(7) 0.148(4) Uani d . . . 1
H H13A 0.5862 -0.0258 0.5733 0.177 Uiso calc U . R 1
H H13B 0.7072 -0.0807 0.6331 0.177 Uiso calc U . R 1
C C14 0.7266(7) 0.0321(7) 0.5462(5) 0.101(2) Uani d . . . 1
H H14A 0.6739 0.0923 0.5185 0.122 Uiso calc U . R 1
H H14B 0.7897 0.0594 0.5997 0.122 Uiso calc U . R 1
C C15 1.0406(12) 0.2878(9) 0.4535(9) 0.158(4) Uani d . . . 1
H H15A 1.0612 0.2509 0.4054 0.19 Uiso calc U . R 1
H H15B 1.1034 0.3381 0.486 0.19 Uiso calc U . R 1
C C16 0.9298(17) 0.3394(19) 0.4194(12) 0.287(12) Uani d . . . 1
H H16A 0.9379 0.417 0.4101 0.345 Uiso calc U . R 1
H H16B 0.8799 0.3067 0.3621 0.345 Uiso calc U . R 1
C C17 0.8860(15) 0.320(2) 0.4900(15) 0.330(16) Uani d . . . 1
H H17A 0.8655 0.3891 0.5117 0.396 Uiso calc U . R 1
H H17B 0.8142 0.2766 0.467 0.396 Uiso calc U . R 1
C C18 0.9677(15) 0.2662(13) 0.5622(10) 0.198(6) Uani d . . . 1
H H18A 1.0227 0.3156 0.605 0.237 Uiso calc U . R 1
H H18B 0.9307 0.2186 0.5948 0.237 Uiso calc U . R 1
Cl Cl1 0.43601(14) 0.82809(13) 0.68709(12) 0.0886(5) Uani d . . . 1
Cl Cl2 0.90529(12) 0.59811(13) 0.74057(10) 0.0797(5) Uani d . . . 1
Cu Cu1 0.5 0.5 0.5 0.0464(3) Uani d . P S 1
K K1 1.0 0 0.5 0.0671(5) Uani d . P S 1
O O1 0.9428(5) 0.0224(5) 0.3188(3) 0.1140(18) Uani d . . . 1
O O2 0.7738(4) -0.0112(4) 0.4836(4) 0.0939(14) Uani d . . . 1
O O3 1.0148(9) 0.2143(6) 0.5131(6) 0.191(4) Uani d . . . 1
S S1 0.68060(11) 0.52382(11) 0.58310(9) 0.0574(4) Uani d . . . 1
S S2 0.44451(11) 0.64083(10) 0.55543(9) 0.0587(4) Uani 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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
C2 C1 C6 . . 118.2(4)
C2 C1 S2 . . 120.0(4)
C6 C1 S2 . . 121.8(4)
C1 C2 C3 . . 119.0(5)
C1 C2 S1 . . 119.6(3)
C3 C2 S1 . . 121.4(4)
C4 C3 C2 . . 121.8(5)
C4 C3 Cl2 . . 119.0(4)
C2 C3 Cl2 . . 119.2(4)
C3 C4 C5 . . 119.1(5)
C3 C4 H4 . . 120.5
C5 C4 H4 . . 120.5
C6 C5 C4 . . 119.4(5)
C6 C5 H5 . . 120.3
C4 C5 H5 . . 120.3
C5 C6 C1 . . 122.4(5)
C5 C6 Cl1 . . 119.2(4)
C1 C6 Cl1 . . 118.4(4)
O1 C7 C8 . . 108.4(7)
O1 C7 H7A . . 110.0
C8 C7 H7A . . 110.0
O1 C7 H7B . . 110.0
C8 C7 H7B . . 110.0
H7A C7 H7B . . 108.4
C9 C8 C7 . . 103.5(8)
C9 C8 H8A . . 111.1
C7 C8 H8A . . 111.1
C9 C8 H8B . . 111.1
C7 C8 H8B . . 111.1
H8A C8 H8B . . 109.0
C8 C9 C10 . . 106.7(8)
C8 C9 H9A . . 110.4
C10 C9 H9A . . 110.4
C8 C9 H9B . . 110.4
C10 C9 H9B . . 110.4
H9A C9 H9B . . 108.6
O1 C10 C9 . . 105.8(9)
O1 C10 H10A . . 110.6
C9 C10 H10A . . 110.6
O1 C10 H10B . . 110.6
C9 C10 H10B . . 110.6
H10A C10 H10B . . 108.7
O2 C11 C12 . . 106.8(7)
O2 C11 H11A . . 110.4
C12 C11 H11A . . 110.4
O2 C11 H11B . . 110.4
C12 C11 H11B . . 110.4
H11A C11 H11B . . 108.6
C11 C12 C13 . . 106.1(8)
C11 C12 H12A . . 110.5
C13 C12 H12A . . 110.5
C11 C12 H12B . . 110.5
C13 C12 H12B . . 110.5
H12A C12 H12B . . 108.7
C14 C13 C12 . . 103.4(7)
C14 C13 H13A . . 111.1
C12 C13 H13A . . 111.1
C14 C13 H13B . . 111.1
C12 C13 H13B . . 111.1
H13A C13 H13B . . 109.0
O2 C14 C13 . . 108.1(8)
O2 C14 H14A . . 110.1
C13 C14 H14A . . 110.1
O2 C14 H14B . . 110.1
C13 C14 H14B . . 110.1
H14A C14 H14B . . 108.4
O3 C15 C16 . . 98.4(11)
O3 C15 H15A . . 112.1
C16 C15 H15A . . 112.1
O3 C15 H15B . . 112.1
C16 C15 H15B . . 112.1
H15A C15 H15B . . 109.7
C17 C16 C15 . . 100.9(12)
C17 C16 H16A . . 111.6
C15 C16 H16A . . 111.6
C17 C16 H16B . . 111.6
C15 C16 H16B . . 111.6
H16A C16 H16B . . 109.4
C18 C17 C16 . . 111.5(12)
C18 C17 H17A . . 109.3
C16 C17 H17A . . 109.3
C18 C17 H17B . . 109.3
C16 C17 H17B . . 109.3
H17A C17 H17B . . 108.0
O3 C18 C17 . . 95.4(12)
O3 C18 K1 . . 40.7(7)
C17 C18 K1 . . 110.0(14)
O3 C18 H18A . . 112.7
C17 C18 H18A . . 112.7
K1 C18 H18A . . 131.5
O3 C18 H18B . . 112.7
C17 C18 H18B . . 112.7
K1 C18 H18B . . 72.0
H18A C18 H18B . . 110.1
S1 Cu1 S1 3_666 . 180.0
S1 Cu1 S2 3_666 . 87.82(5)
S1 Cu1 S2 . . 92.18(5)
S1 Cu1 S2 3_666 3_666 92.18(5)
S1 Cu1 S2 . 3_666 87.82(5)
S2 Cu1 S2 . 3_666 180.0
O3 K1 O3 . 3_756 180.0
O3 K1 O2 . . 95.7(2)
O3 K1 O2 3_756 . 84.3(2)
O3 K1 O2 . 3_756 84.3(2)
O3 K1 O2 3_756 3_756 95.7(2)
O2 K1 O2 . 3_756 180.0
O3 K1 O1 . . 88.0(2)
O3 K1 O1 3_756 . 92.0(2)
O2 K1 O1 . . 90.81(17)
O2 K1 O1 3_756 . 89.19(17)
O3 K1 O1 . 3_756 92.0(2)
O3 K1 O1 3_756 3_756 88.0(2)
O2 K1 O1 . 3_756 89.19(17)
O2 K1 O1 3_756 3_756 90.81(17)
O1 K1 O1 . 3_756 180.0
O3 K1 C18 . 3_756 161.8(2)
O3 K1 C18 3_756 3_756 18.2(2)
O2 K1 C18 . 3_756 97.6(3)
O2 K1 C18 3_756 3_756 82.4(3)
O1 K1 C18 . 3_756 79.5(3)
O1 K1 C18 3_756 3_756 100.5(3)
O3 K1 C18 . . 18.2(2)
O3 K1 C18 3_756 . 161.8(2)
O2 K1 C18 . . 82.4(3)
O2 K1 C18 3_756 . 97.6(3)
O1 K1 C18 . . 100.5(3)
O1 K1 C18 3_756 . 79.5(3)
C18 K1 C18 3_756 . 180.0
C10 O1 C7 . . 104.9(6)
C10 O1 K1 . . 122.1(6)
C7 O1 K1 . . 132.3(5)
C11 O2 C14 . . 106.9(6)
C11 O2 K1 . . 123.8(4)
C14 O2 K1 . . 124.3(4)
C18 O3 C15 . . 108.4(10)
C18 O3 K1 . . 121.1(9)
C15 O3 K1 . . 128.1(6)
C2 S1 Cu1 . . 103.71(16)
C1 S2 Cu1 . . 103.66(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C2 . 1.387(7)
C1 C6 . 1.400(7)
C1 S2 . 1.750(5)
C2 C3 . 1.391(6)
C2 S1 . 1.756(5)
C3 C4 . 1.380(8)
C3 Cl2 . 1.739(5)
C4 C5 . 1.385(8)
C4 H4 . 0.95
C5 C6 . 1.361(8)
C5 H5 . 0.95
C6 Cl1 . 1.746(6)
C7 O1 . 1.420(10)
C7 C8 . 1.447(11)
C7 H7A . 0.99
C7 H7B . 0.99
C8 C9 . 1.435(12)
C8 H8A . 0.99
C8 H8B . 0.99
C9 C10 . 1.505(15)
C9 H9A . 0.99
C9 H9B . 0.99
C10 O1 . 1.364(12)
C10 H10A . 0.99
C10 H10B . 0.99
C11 O2 . 1.405(8)
C11 C12 . 1.442(10)
C11 H11A . 0.99
C11 H11B . 0.99
C12 C13 . 1.520(13)
C12 H12A . 0.99
C12 H12B . 0.99
C13 C14 . 1.457(12)
C13 H13A . 0.99
C13 H13B . 0.99
C14 O2 . 1.409(9)
C14 H14A . 0.99
C14 H14B . 0.99
C15 O3 . 1.422(12)
C15 C16 . 1.430(16)
C15 H15A . 0.99
C15 H15B . 0.99
C16 C17 . 1.409(19)
C16 H16A . 0.99
C16 H16B . 0.99
C17 C18 . 1.405(18)
C17 H17A . 0.99
C17 H17B . 0.99
C18 O3 . 1.286(12)
C18 K1 . 3.529(15)
C18 H18A . 0.99
C18 H18B . 0.99
Cu1 S1 3_666 2.1705(12)
Cu1 S1 . 2.1705(12)
Cu1 S2 . 2.1730(13)
Cu1 S2 3_666 2.1730(13)
K1 O3 . 2.688(8)
K1 O3 3_756 2.688(8)
K1 O2 . 2.690(4)
K1 O2 3_756 2.690(4)
K1 O1 . 2.714(5)
K1 O1 3_756 2.714(5)
K1 C18 3_756 3.529(15)
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
C5 H5 S1 2_656 0.95 3.01 3.757(5) 136.9
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
C6 C1 C2 C3 -1.1(7)
S2 C1 C2 C3 178.5(4)
C6 C1 C2 S1 -179.7(4)
S2 C1 C2 S1 0.0(5)
C1 C2 C3 C4 0.8(7)
S1 C2 C3 C4 179.4(4)
C1 C2 C3 Cl2 -179.4(3)
S1 C2 C3 Cl2 -0.9(6)
C2 C3 C4 C5 0.0(8)
Cl2 C3 C4 C5 -179.8(4)
C3 C4 C5 C6 -0.5(8)
C4 C5 C6 C1 0.2(8)
C4 C5 C6 Cl1 -179.1(4)
C2 C1 C6 C5 0.6(8)
S2 C1 C6 C5 -179.0(4)
C2 C1 C6 Cl1 179.9(4)
S2 C1 C6 Cl1 0.3(6)
O1 C7 C8 C9 -22.0(11)
C7 C8 C9 C10 3.2(13)
C8 C9 C10 O1 17.1(15)
O2 C11 C12 C13 18.8(11)
C11 C12 C13 C14 -1.6(12)
C12 C13 C14 O2 -16.2(11)
O3 C15 C16 C17 24.(2)
C15 C16 C17 C18 3.(3)
C16 C17 C18 O3 -31.(3)
C16 C17 C18 K1 -71.(2)
C9 C10 O1 C7 -30.2(13)
C9 C10 O1 K1 141.3(7)
C8 C7 O1 C10 33.7(12)
C8 C7 O1 K1 -136.7(6)
C12 C11 O2 C14 -29.5(10)
C12 C11 O2 K1 126.2(7)
C13 C14 O2 C11 28.8(9)
C13 C14 O2 K1 -126.8(6)
C17 C18 O3 C15 49.1(18)
K1 C18 O3 C15 163.8(14)
C17 C18 O3 K1 -114.7(13)
C16 C15 O3 C18 -49.7(16)
C16 C15 O3 K1 112.7(12)
C1 C2 S1 Cu1 -6.3(4)
C3 C2 S1 Cu1 175.1(4)
C2 C1 S2 Cu1 6.4(4)
C6 C1 S2 Cu1 -174.0(4)
