#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:33:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180109 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100764.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_7100764
loop_
_publ_author_name
'Kim Dunbar'
'Andrew V. Prosvirin'
'Eric J. Schelter'
_publ_section_title
;
A High Spin Molecular Square Based on Square Pyramidal
CoII and Tetrahedral MnII Centers: [{MnIICl2}2{CoII(triphos)(CN)2}2]
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415168b
_journal_year                    2005
_chemical_formula_sum            'C90 H86 Cl12 Co2 Mn2 N4 P6'
_chemical_formula_weight         2062.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.129(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.079(3)
_cell_length_b                   16.444(4)
_cell_length_c                   19.995(5)
_cell_measurement_temperature    110(2)
_cell_volume                     4629(3)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.480
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100764
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.40833(4) 0.68583(3) 0.10273(3) 0.02224(16) Uani 1 1 d . . .
Mn1 Mn 0.37491(5) 0.37769(4) 0.09484(3) 0.02327(18) Uani 1 1 d . . .
Cl1 Cl 0.21507(10) 0.34752(9) 0.08786(7) 0.0493(4) Uani 1 1 d . . .
P1 P 0.47876(9) 0.80329(7) 0.12482(6) 0.0248(3) Uani 1 1 d . . .
N1 N 0.3813(3) 0.5041(2) 0.0907(2) 0.0310(10) Uani 1 1 d . A .
C1 C 0.3880(3) 0.5735(3) 0.0954(2) 0.0243(11) Uani 1 1 d . . .
Cl2 Cl 0.45460(10) 0.33912(7) 0.19239(6) 0.0394(3) Uani 1 1 d . . .
P2 P 0.28167(9) 0.75031(7) 0.05436(6) 0.0249(3) Uani 1 1 d . . .
N2 N 0.4578(3) 0.3419(2) 0.0143(2) 0.0281(9) Uani 1 1 d . . .
C2 C 0.5095(3) 0.3284(2) -0.0288(2) 0.0241(11) Uani 1 1 d . . .
P3 P 0.33629(9) 0.68983(7) 0.20241(6) 0.0270(3) Uani 1 1 d . . .
C3 C 0.2958(3) 0.8555(3) 0.1703(2) 0.0261(11) Uani 1 1 d . . .
C4 C 0.2283(3) 0.8186(3) 0.1170(2) 0.0307(12) Uani 1 1 d . A .
H4A H 0.1972 0.8640 0.0929 0.037 Uiso 1 1 calc R . .
H4B H 0.1778 0.7881 0.1406 0.037 Uiso 1 1 calc R . .
C5 C 0.3900(3) 0.8839(3) 0.1394(2) 0.0263(11) Uani 1 1 d . A .
H5A H 0.4185 0.9253 0.1692 0.032 Uiso 1 1 calc R . .
H5B H 0.3760 0.9107 0.0961 0.032 Uiso 1 1 calc R . .
C6 C 0.3125(4) 0.7954(3) 0.2280(2) 0.0364(13) Uani 1 1 d . A .
H6A H 0.2559 0.7958 0.2572 0.044 Uiso 1 1 calc R . .
H6B H 0.3670 0.8150 0.2550 0.044 Uiso 1 1 calc R . .
C7 C 0.2447(4) 0.9308(3) 0.1989(3) 0.0358(13) Uani 1 1 d . A .
H7A H 0.2852 0.9567 0.2326 0.054 Uiso 1 1 calc R . .
H7B H 0.1847 0.9141 0.2194 0.054 Uiso 1 1 calc R . .
H7C H 0.2318 0.9695 0.1627 0.054 Uiso 1 1 calc R . .
C8 C 0.5599(3) 0.8430(3) 0.0618(2) 0.0246(11) Uani 1 1 d . A .
C9 C 0.5290(3) 0.8927(3) 0.0086(2) 0.0264(11) Uani 1 1 d . . .
H9 H 0.4655 0.9121 0.0074 0.032 Uiso 1 1 calc R A .
C10 C 0.5917(4) 0.9131(3) -0.0419(3) 0.0370(13) Uani 1 1 d . A .
H10 H 0.5713 0.9472 -0.0774 0.044 Uiso 1 1 calc R . .
C11 C 0.6832(4) 0.8842(3) -0.0409(3) 0.0414(14) Uani 1 1 d . . .
H11 H 0.7254 0.8979 -0.0761 0.050 Uiso 1 1 calc R A .
C12 C 0.7136(4) 0.8364(3) 0.0099(3) 0.0441(15) Uani 1 1 d . A .
H12 H 0.7773 0.8171 0.0102 0.053 Uiso 1 1 calc R . .
C13 C 0.6529(3) 0.8151(3) 0.0616(3) 0.0371(13) Uani 1 1 d . . .
H13 H 0.6751 0.7813 0.0969 0.045 Uiso 1 1 calc R A .
C20 C 0.3054(3) 0.8154(3) -0.0183(2) 0.0255(11) Uani 1 1 d . A .
C21 C 0.2761(3) 0.8952(3) -0.0255(3) 0.0306(12) Uani 1 1 d . . .
H21 H 0.2428 0.9211 0.0099 0.037 Uiso 1 1 calc R A .
C22 C 0.2945(4) 0.9378(3) -0.0835(3) 0.0426(14) Uani 1 1 d . A .
H22 H 0.2749 0.9928 -0.0873 0.051 Uiso 1 1 calc R . .
C23 C 0.3407(3) 0.9015(3) -0.1354(3) 0.0399(14) Uani 1 1 d . . .
H23 H 0.3523 0.9311 -0.1753 0.048 Uiso 1 1 calc R A .
C24 C 0.3705(3) 0.8226(3) -0.1301(2) 0.0345(12) Uani 1 1 d . A .
H24 H 0.4035 0.7979 -0.1662 0.041 Uiso 1 1 calc R . .
C25 C 0.3525(3) 0.7784(3) -0.0722(2) 0.0303(12) Uani 1 1 d . . .
H25 H 0.3721 0.7232 -0.0691 0.036 Uiso 1 1 calc R A .
C26 C 0.1806(3) 0.6926(3) 0.0214(2) 0.0331(12) Uani 1 1 d . A .
C27 C 0.0898(4) 0.7209(3) 0.0233(3) 0.0407(14) Uani 1 1 d . . .
H27 H 0.0776 0.7728 0.0423 0.049 Uiso 1 1 calc R A .
C28 C 0.0148(4) 0.6760(4) -0.0019(3) 0.0491(15) Uani 1 1 d . A .
H28 H -0.0480 0.6970 -0.0002 0.059 Uiso 1 1 calc R . .
C29 C 0.0314(4) 0.6015(4) -0.0291(3) 0.0577(18) Uani 1 1 d . . .
H29 H -0.0199 0.5706 -0.0467 0.069 Uiso 1 1 calc R A .
C30 C 0.1229(5) 0.5706(4) -0.0312(3) 0.0575(18) Uani 1 1 d . A .
H30 H 0.1341 0.5181 -0.0494 0.069 Uiso 1 1 calc R . .
C31 C 0.1976(4) 0.6155(4) -0.0069(3) 0.0478(15) Uani 1 1 d . . .
H31 H 0.2604 0.5948 -0.0091 0.057 Uiso 1 1 calc R A .
C32 C 0.2200(4) 0.6402(3) 0.2104(2) 0.0323(13) Uani 1 1 d . A .
C33 C 0.1674(4) 0.6544(3) 0.2695(3) 0.0368(13) Uani 1 1 d . . .
H33 H 0.1923 0.6885 0.3037 0.044 Uiso 1 1 calc R A .
C34 C 0.0809(4) 0.6189(3) 0.2767(3) 0.0511(17) Uani 1 1 d . A .
H34 H 0.0469 0.6271 0.3172 0.061 Uiso 1 1 calc R . .
C35 C 0.0404(4) 0.5710(3) 0.2271(3) 0.0463(15) Uani 1 1 d . . .
H35 H -0.0218 0.5494 0.2321 0.056 Uiso 1 1 calc R A .
C36 C 0.0929(4) 0.5554(3) 0.1704(3) 0.0435(15) Uani 1 1 d . A .
H36 H 0.0677 0.5214 0.1363 0.052 Uiso 1 1 calc R . .
C37 C 0.1832(3) 0.5897(3) 0.1631(2) 0.0311(12) Uani 1 1 d . . .
H37 H 0.2195 0.5774 0.1244 0.037 Uiso 1 1 calc R A .
C38 C 0.4009(4) 0.6433(3) 0.2720(2) 0.0311(12) Uani 1 1 d . A .
C39 C 0.4412(4) 0.5671(3) 0.2619(3) 0.0337(12) Uani 1 1 d . . .
H39 H 0.4355 0.5415 0.2195 0.040 Uiso 1 1 calc R A .
C40 C 0.4901(4) 0.5281(3) 0.3134(3) 0.0445(15) Uani 1 1 d . A .
H40 H 0.5197 0.4770 0.3055 0.053 Uiso 1 1 calc R . .
C41 C 0.4956(5) 0.5635(4) 0.3764(3) 0.0636(19) Uani 1 1 d . . .
H41 H 0.5280 0.5372 0.4120 0.076 Uiso 1 1 calc R A .
C42 C 0.4521(5) 0.6391(4) 0.3860(3) 0.0612(19) Uani 1 1 d . A .
H42 H 0.4540 0.6636 0.4290 0.073 Uiso 1 1 calc R . .
C43 C 0.4069(5) 0.6786(4) 0.3347(3) 0.0539(17) Uani 1 1 d . . .
H43 H 0.3795 0.7306 0.3422 0.065 Uiso 1 1 calc R A .
C14 C 0.5465(5) 0.7934(4) 0.2011(3) 0.0289(16) Uani 0.822(6) 1 d PD A -1
C15 C 0.5893(4) 0.7217(4) 0.2157(3) 0.0314(16) Uani 0.822(6) 1 d PD A -1
H15 H 0.5835 0.6781 0.1847 0.038 Uiso 0.822(6) 1 calc PR A -1
C16 C 0.6407(5) 0.7091(6) 0.2732(4) 0.062(2) Uani 0.822(6) 1 d PD A -1
H16 H 0.6725 0.6590 0.2810 0.074 Uiso 0.822(6) 1 calc PR A -1
C17 C 0.6447(6) 0.7712(7) 0.3195(4) 0.076(3) Uani 0.822(6) 1 d PD A -1
H17 H 0.6771 0.7633 0.3607 0.091 Uiso 0.822(6) 1 calc PR A -1
C18 C 0.6030(6) 0.8428(6) 0.3064(4) 0.075(3) Uani 0.822(6) 1 d PD A -1
H18 H 0.6077 0.8858 0.3379 0.090 Uiso 0.822(6) 1 calc PR A -1
C19 C 0.5540(5) 0.8546(5) 0.2485(4) 0.057(2) Uani 0.822(6) 1 d PD A -1
H19 H 0.5243 0.9056 0.2404 0.069 Uiso 0.822(6) 1 calc PR A -1
C14B C 0.5806(18) 0.8131(11) 0.1898(12) 0.020(7) Uiso 0.178(6) 1 d PD A -2
C15B C 0.6208(18) 0.7446(12) 0.2144(12) 0.018(8) Uiso 0.178(6) 1 d PD A -2
H15B H 0.6021 0.6939 0.1957 0.022 Uiso 0.178(6) 1 calc PR A -2
C16B C 0.6875(19) 0.7443(13) 0.2653(12) 0.033(7) Uiso 0.178(6) 1 d PD A -2
H16B H 0.7161 0.6952 0.2802 0.040 Uiso 0.178(6) 1 calc PR A -2
C17B C 0.7108(16) 0.8181(11) 0.2936(11) 0.024(6) Uiso 0.178(6) 1 d PD A -2
H17B H 0.7528 0.8211 0.3308 0.029 Uiso 0.178(6) 1 calc PR A -2
C18B C 0.6726(17) 0.8851(12) 0.2672(11) 0.034(7) Uiso 0.178(6) 1 d PD A -2
H18B H 0.6879 0.9356 0.2877 0.041 Uiso 0.178(6) 1 calc PR A -2
C19B C 0.6144(15) 0.8869(11) 0.2142(10) 0.017(6) Uiso 0.178(6) 1 d PD A -2
H19B H 0.5967 0.9369 0.1939 0.020 Uiso 0.178(6) 1 calc PR A -2
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
Co1 C1 1.875(5) . ?
Co1 C2 1.894(5) 3_665 ?
Co1 P1 2.215(2) . ?
Co1 P3 2.239(2) . ?
Co1 P2 2.2875(19) . ?
Mn1 N2 2.077(4) . ?
Mn1 N1 2.083(5) . ?
Mn1 Cl1 2.308(2) . ?
Mn1 Cl2 2.336(2) . ?
P1 C14 1.804(6) . ?
P1 C8 1.823(5) . ?
P1 C5 1.845(4) . ?
P1 C14B 1.94(2) . ?
N1 C1 1.149(6) . ?
P2 C26 1.832(5) . ?
P2 C20 1.836(5) . ?
P2 C4 1.844(5) . ?
N2 C2 1.150(5) . ?
C2 Co1 1.894(5) 3_665 ?
P3 C38 1.828(5) . ?
P3 C32 1.837(5) . ?
P3 C6 1.841(5) . ?
C3 C6 1.536(7) . ?
C3 C5 1.538(6) . ?
C3 C7 1.541(6) . ?
C3 C4 1.551(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.388(7) . ?
C8 C9 1.410(7) . ?
C9 C10 1.383(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.354(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C20 C21 1.383(7) . ?
C20 C25 1.406(6) . ?
C21 C22 1.380(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.361(7) . ?
C26 C31 1.409(7) . ?
C27 C28 1.382(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.361(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.361(7) . ?
C32 C33 1.414(6) . ?
C33 C34 1.359(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(7) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.385(7) . ?
C38 C39 1.390(7) . ?
C39 C40 1.395(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.369(8) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C14 C15 1.355(8) . ?
C14 C19 1.387(9) . ?
C15 C16 1.374(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.341(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.361(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C14B C15B 1.352(17) . ?
C14B C19B 1.392(18) . ?
C15B C16B 1.384(18) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.378(19) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.335(19) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.340(19) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
