#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:10:15 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/05/4350552.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_4350552
loop_
_publ_author_name
'Mezei, Gellert'
'Raptis, Raphael G.'
'Telser, Joshua'
_publ_section_title
;
 Trinuclear, antiferromagnetically coupled Cu(II) complex with an EPR
 spectrum of mononuclear Cu(II): effect of alcoholic solvents.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8841
_journal_page_last               8843
_journal_paper_doi               10.1021/ic061186r
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C29 H55 Cl3 Cu3 N10 O9'
_chemical_formula_weight         984.80
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.392(3)
_cell_angle_beta                 91.656(3)
_cell_angle_gamma                101.022(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5332(19)
_cell_length_b                   14.644(3)
_cell_length_c                   16.866(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2123.4(7)
_computing_cell_refinement       'BRUKER SMART-NT V5.0'
_computing_data_collection       'BRUKER SMART-NT V5.0'
_computing_data_reduction        'BRUKER SAINT-NT V5/6.0'
_computing_molecular_graphics    'BRUKER SHELXTL-NT V5.1'
_computing_publication_material  'BRUKER SHELXTL-NT V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9270
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6094
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0643P)²+1.2384P] where P=(Fo²+2Fc²)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                4797
_reflns_number_total             6094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061186rsi20060925_114212.cif
_cod_data_source_block
'[Bu4N][Cu3(mu3-OH)(mu-4-O2N-pz)3Cl3(EtOH)].EtOH,(5).'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2123.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350552
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.87144(5) 0.42077(4) 0.04161(3) 0.04366(16) Uani 1 1 d .
Cu2 Cu 0.68068(5) 0.57075(4) -0.00145(3) 0.04218(16) Uani 1 1 d .
Cu3 Cu 0.85005(5) 0.64524(4) 0.19793(3) 0.04758(17) Uani 1 1 d .
Cl1 Cl 1.04469(11) 0.33557(8) -0.02095(7) 0.0553(3) Uani 1 1 d .
Cl2 Cl 0.55098(13) 0.60258(9) -0.10168(7) 0.0572(3) Uani 1 1 d .
Cl3 Cl 0.94664(19) 0.77346(11) 0.32321(9) 0.1021(6) Uani 1 1 d .
O1 O 0.7526(3) 0.5261(2) 0.09018(16) 0.0427(7) Uani 1 1 d D
O2 O 0.6637(5) 0.1446(3) -0.3098(2) 0.0869(12) Uani 1 1 d .
O3 O 0.5887(5) 0.2527(3) -0.3475(2) 0.0968(14) Uani 1 1 d .
O4 O 0.4730(5) 0.9407(3) 0.1488(3) 0.0983(14) Uani 1 1 d .
O5 O 0.6006(5) 0.9970(3) 0.2724(2) 0.0903(12) Uani 1 1 d .
O6 O 1.2305(5) 0.5273(3) 0.4014(2) 0.1050(15) Uani 1 1 d .
O7 O 1.2311(5) 0.3826(3) 0.3004(3) 0.0930(13) Uani 1 1 d .
O8 O 0.7239(4) 0.2846(3) 0.0691(3) 0.0928(12) Uani 1 1 d D
O9 O 0.2015(18) 0.1485(12) 0.0728(10) 0.387(8) Uiso 1 1 d .
N1 N 0.7655(4) 0.3779(2) -0.0710(2) 0.0465(8) Uani 1 1 d .
N2 N 0.6937(4) 0.4410(2) -0.0902(2) 0.0450(8) Uani 1 1 d .
N3 N 0.6517(4) 0.6927(2) 0.0923(2) 0.0448(8) Uani 1 1 d .
N4 N 0.7242(4) 0.7242(3) 0.1730(2) 0.0456(8) Uani 1 1 d .
N5 N 0.9684(4) 0.5592(3) 0.2191(2) 0.0494(9) Uani 1 1 d .
N6 N 0.9760(4) 0.4691(3) 0.1549(2) 0.0501(9) Uani 1 1 d .
N7 N 0.6425(4) 0.2286(3) -0.2943(2) 0.0620(10) Uani 1 1 d .
N8 N 0.5587(5) 0.9321(3) 0.1997(3) 0.0685(11) Uani 1 1 d .
N9 N 1.1948(5) 0.4643(4) 0.3282(3) 0.0696(11) Uani 1 1 d .
N10 N 0.3537(4) 0.1906(3) 0.4225(2) 0.0536(9) Uani 1 1 d .
C1 C 0.6418(5) 0.3949(3) -0.1738(3) 0.0488(10) Uani 1 1 d .
H1 H 0.5891 0.4210 -0.2040 0.059 Uiso 1 1 calc R
C2 C 0.6792(5) 0.3030(3) -0.2072(2) 0.0470(10) Uani 1 1 d .
C3 C 0.7565(5) 0.2947(3) -0.1411(3) 0.0508(11) Uani 1 1 d .
H3 H 0.7957 0.2399 -0.1450 0.061 Uiso 1 1 calc R
C4 C 0.6993(5) 0.8143(3) 0.2213(3) 0.0537(11) Uani 1 1 d .
H4 H 0.7361 0.8527 0.2786 0.064 Uiso 1 1 calc R
C5 C 0.6111(5) 0.8410(3) 0.1729(3) 0.0502(11) Uani 1 1 d .
C6 C 0.5821(5) 0.7632(3) 0.0924(3) 0.0506(11) Uani 1 1 d .
H6 H 0.5237 0.7604 0.0460 0.061 Uiso 1 1 calc R
C7 C 1.0586(5) 0.4246(3) 0.1861(3) 0.0546(11) Uani 1 1 d .
H7 H 1.0817 0.3626 0.1556 0.066 Uiso 1 1 calc R
C8 C 1.1043(5) 0.4856(3) 0.2710(3) 0.0512(11) Uani 1 1 d .
C9 C 1.0467(5) 0.5692(4) 0.2898(3) 0.0559(12) Uani 1 1 d .
H9 H 1.0599 0.6237 0.3429 0.067 Uiso 1 1 calc R
C10 C 0.2133(5) 0.1606(4) 0.3658(3) 0.0654(13) Uani 1 1 d .
H10A H 0.2049 0.2158 0.3488 0.078 Uiso 1 1 calc R
H10B H 0.1352 0.1526 0.3999 0.078 Uiso 1 1 calc R
C11 C 0.1934(6) 0.0646(4) 0.2850(3) 0.0806(16) Uani 1 1 d .
H11A H 0.2043 0.0089 0.3006 0.097 Uiso 1 1 calc R
H11B H 0.2669 0.0729 0.2482 0.097 Uiso 1 1 calc R
C12 C 0.0460(7) 0.0402(5) 0.2361(4) 0.101(2) Uani 1 1 d .
H12A H -0.0268 0.0355 0.2742 0.121 Uiso 1 1 calc R
H12B H 0.0372 0.0951 0.2188 0.121 Uiso 1 1 calc R
C13 C 0.0193(9) -0.0556(6) 0.1585(5) 0.139(3) Uani 1 1 d .
H13A H 0.0856 -0.0492 0.1182 0.209 Uiso 1 1 calc R
H13B H -0.0774 -0.0701 0.1322 0.209 Uiso 1 1 calc R
H13C H 0.0324 -0.1098 0.1748 0.209 Uiso 1 1 calc R
C14 C 0.3753(5) 0.1053(3) 0.4479(3) 0.0542(11) Uani 1 1 d .
H14A H 0.4566 0.1308 0.4921 0.065 Uiso 1 1 calc R
H14B H 0.4001 0.0529 0.3981 0.065 Uiso 1 1 calc R
C15 C 0.2470(5) 0.0577(4) 0.4812(3) 0.0609(12) Uani 1 1 d .
H15A H 0.2073 0.1106 0.5222 0.073 Uiso 1 1 calc R
H15B H 0.1731 0.0169 0.4335 0.073 Uiso 1 1 calc R
C16 C 0.2893(5) -0.0077(4) 0.5242(3) 0.0601(12) Uani 1 1 d .
H16A H 0.3606 0.0334 0.5732 0.072 Uiso 1 1 calc R
H16B H 0.3319 -0.0593 0.4839 0.072 Uiso 1 1 calc R
C17 C 0.1592(6) -0.0577(4) 0.5543(3) 0.0744(15) Uani 1 1 d .
H17A H 0.1091 -0.0073 0.5875 0.112 Uiso 1 1 calc R
H17B H 0.1901 -0.0902 0.5893 0.112 Uiso 1 1 calc R
H17C H 0.0962 -0.1072 0.5051 0.112 Uiso 1 1 calc R
C18 C 0.3477(6) 0.2807(4) 0.5078(3) 0.0653(13) Uani 1 1 d .
H18A H 0.2640 0.2613 0.5340 0.078 Uiso 1 1 calc R
H18B H 0.4320 0.2925 0.5470 0.078 Uiso 1 1 calc R
C19 C 0.3411(7) 0.3768(4) 0.5003(4) 0.0857(17) Uani 1 1 d .
H19A H 0.2722 0.3637 0.4517 0.103 Uiso 1 1 calc R
H19B H 0.4345 0.4071 0.4897 0.103 Uiso 1 1 calc R
C20 C 0.2971(10) 0.4494(5) 0.5820(4) 0.126(3) Uani 1 1 d .
H20A H 0.2965 0.5113 0.5736 0.151 Uiso 1 1 calc R
H20B H 0.1982 0.4207 0.5856 0.151 Uiso 1 1 calc R
C21 C 0.3731(10) 0.4778(6) 0.6632(4) 0.130(3) Uani 1 1 d .
H21A H 0.3653 0.4196 0.6774 0.195 Uiso 1 1 calc R
H21B H 0.3336 0.5281 0.7060 0.195 Uiso 1 1 calc R
H21C H 0.4725 0.5050 0.6619 0.195 Uiso 1 1 calc R
C22 C 0.4761(5) 0.2157(4) 0.3736(3) 0.0633(13) Uani 1 1 d .
H22A H 0.4784 0.1549 0.3236 0.076 Uiso 1 1 calc R
H22B H 0.4548 0.2652 0.3526 0.076 Uiso 1 1 calc R
C23 C 0.6233(5) 0.2559(4) 0.4230(3) 0.0707(14) Uani 1 1 d .
H23A H 0.6438 0.2100 0.4484 0.085 Uiso 1 1 calc R
H23B H 0.6267 0.3211 0.4693 0.085 Uiso 1 1 calc R
C24 C 0.7360(6) 0.2674(4) 0.3634(4) 0.0873(18) Uani 1 1 d .
H24A H 0.7358 0.2011 0.3197 0.105 Uiso 1 1 calc R
H24B H 0.7091 0.3083 0.3342 0.105 Uiso 1 1 calc R
C25 C 0.8874(7) 0.3156(5) 0.4089(6) 0.123(3) Uani 1 1 d .
H25A H 0.8940 0.3862 0.4430 0.185 Uiso 1 1 calc R
H25B H 0.9547 0.3086 0.3668 0.185 Uiso 1 1 calc R
H25C H 0.9093 0.2827 0.4457 0.185 Uiso 1 1 calc R
C26 C 0.7507(12) 0.1971(9) 0.0639(9) 0.212(6) Uani 1 1 d D
H26A H 0.6788 0.1484 0.0180 0.254 Uiso 1 1 calc R
H26B H 0.8407 0.1965 0.0385 0.254 Uiso 1 1 calc R
C27 C 0.7630(19) 0.1498(11) 0.1138(9) 0.323(11) Uani 1 1 d D
H27A H 0.6700 0.1283 0.1292 0.484 Uiso 1 1 calc R
H27B H 0.8258 0.1942 0.1650 0.484 Uiso 1 1 calc R
H27C H 0.8022 0.0918 0.0841 0.484 Uiso 1 1 calc R
H1O H 0.6826 0.4941 0.0981 0.044(14) Uiso 1 1 d RD
H8O H 0.6542 0.3099 0.0937 1.4(5) Uiso 1 1 d RD
C28 C 0.351(2) 0.1241(15) 0.0827(13) 0.287(8) Uiso 1 1 d .
C29 C 0.4141(18) 0.2188(14) 0.1683(11) 0.261(7) Uiso 1 1 d .
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'
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'
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'
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_3
N6 Cu1 N1 177.66(14) .
N6 Cu1 O1 88.79(12) .
N1 Cu1 O1 89.19(12) .
N6 Cu1 Cl1 91.38(11) .
N1 Cu1 Cl1 90.24(10) .
O1 Cu1 Cl1 164.52(10) .
N6 Cu1 O8 89.56(15) .
N1 Cu1 O8 91.91(15) .
O1 Cu1 O8 98.48(14) .
Cl1 Cu1 O8 97.00(11) .
N2 Cu2 N3 173.80(15) .
N2 Cu2 O1 89.30(12) .
N3 Cu2 O1 87.97(12) .
N2 Cu2 Cl2 89.67(10) .
N3 Cu2 Cl2 91.78(10) .
O1 Cu2 Cl2 167.41(9) .
N2 Cu2 Cl1 98.44(10) 2_765
N3 Cu2 Cl1 86.66(10) 2_765
O1 Cu2 Cl1 81.60(9) 2_765
Cl2 Cu2 Cl1 110.96(5) 2_765
N4 Cu3 N5 176.81(14) .
N4 Cu3 O1 88.37(12) .
N5 Cu3 O1 88.71(12) .
N4 Cu3 Cl3 91.83(10) .
N5 Cu3 Cl3 90.99(10) .
O1 Cu3 Cl3 175.79(11) .
Cu1 Cl1 Cu2 121.59(5) 2_765
Cu3 O1 Cu1 113.94(13) .
Cu3 O1 Cu2 111.94(13) .
Cu1 O1 Cu2 111.79(12) .
C26 O8 Cu1 130.0(6) .
C3 N1 N2 108.8(3) .
C3 N1 Cu1 130.0(3) .
N2 N1 Cu1 120.9(2) .
C1 N2 N1 107.5(3) .
C1 N2 Cu2 131.9(3) .
N1 N2 Cu2 120.6(2) .
C6 N3 N4 108.1(3) .
C6 N3 Cu2 131.3(3) .
N4 N3 Cu2 120.1(2) .
C4 N4 N3 108.0(3) .
C4 N4 Cu3 130.8(3) .
N3 N4 Cu3 121.0(2) .
C9 N5 N6 108.0(3) .
C9 N5 Cu3 131.6(3) .
N6 N5 Cu3 120.3(2) .
C7 N6 N5 108.5(3) .
C7 N6 Cu1 129.3(3) .
N5 N6 Cu1 122.2(3) .
O2 N7 O3 123.8(4) .
O2 N7 C2 118.1(4) .
O3 N7 C2 118.1(4) .
O4 N8 O5 123.5(4) .
O4 N8 C5 118.0(4) .
O5 N8 C5 118.5(4) .
O6 N9 O7 123.6(4) .
O6 N9 C8 118.5(5) .
O7 N9 C8 117.9(4) .
C10 N10 C14 110.5(3) .
C10 N10 C22 109.0(4) .
C14 N10 C22 109.6(3) .
C10 N10 C18 109.2(3) .
C14 N10 C18 106.1(3) .
C22 N10 C18 112.4(3) .
N2 C1 C2 108.6(4) .
C1 C2 C3 106.7(4) .
C1 C2 N7 126.7(4) .
C3 C2 N7 126.6(4) .
N1 C3 C2 108.4(4) .
N4 C4 C5 108.8(4) .
C4 C5 C6 106.7(4) .
C4 C5 N8 127.0(4) .
C6 C5 N8 126.3(4) .
N3 C6 C5 108.4(4) .
N6 C7 C8 108.4(4) .
C9 C8 C7 106.8(4) .
C9 C8 N9 127.3(4) .
C7 C8 N9 125.8(4) .
N5 C9 C8 108.3(4) .
N10 C10 C11 115.9(4) .
C10 C11 C12 110.7(5) .
C13 C12 C11 112.7(6) .
N10 C14 C15 115.5(4) .
C16 C15 C14 111.3(4) .
C15 C16 C17 110.7(4) .
C19 C18 N10 116.1(4) .
C18 C19 C20 110.7(5) .
C21 C20 C19 122.0(7) .
C23 C22 N10 116.4(4) .
C22 C23 C24 110.3(5) .
C25 C24 C23 114.1(6) .
C27 C26 O8 138.8(15) .
O9 C28 C29 97.5(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 1.933(3) .
Cu1 N1 1.939(3) .
Cu1 O1 2.023(3) .
Cu1 Cl1 2.2985(12) .
Cu1 O8 2.417(4) .
Cu2 N2 1.950(3) .
Cu2 N3 1.957(3) .
Cu2 O1 2.041(3) .
Cu2 Cl2 2.3030(12) .
Cu2 Cl1 2.6560(13) 2_765
Cu3 N4 1.955(3) .
Cu3 N5 1.963(4) .
Cu3 O1 2.019(3) .
Cu3 Cl3 2.2453(13) .
Cl1 Cu2 2.6560(13) 2_765
O2 N7 1.214(5) .
O3 N7 1.215(5) .
O4 N8 1.225(5) .
O5 N8 1.228(5) .
O6 N9 1.217(5) .
O7 N9 1.229(5) .
O8 C26 1.325(11) .
O9 C28 1.55(2) .
N1 C3 1.322(5) .
N1 N2 1.373(5) .
N2 C1 1.339(5) .
N3 C6 1.329(5) .
N3 N4 1.374(4) .
N4 C4 1.331(5) .
N5 C9 1.333(5) .
N5 N6 1.368(5) .
N6 C7 1.325(5) .
N7 C2 1.439(5) .
N8 C5 1.428(6) .
N9 C8 1.434(6) .
N10 C10 1.510(6) .
N10 C14 1.511(6) .
N10 C22 1.516(6) .
N10 C18 1.550(6) .
C1 C2 1.369(6) .
C2 C3 1.375(6) .
C4 C5 1.363(6) .
C5 C6 1.377(6) .
C7 C8 1.371(6) .
C8 C9 1.369(6) .
C10 C11 1.515(7) .
C11 C12 1.516(8) .
C12 C13 1.481(9) .
C14 C15 1.520(6) .
C15 C16 1.504(6) .
C16 C17 1.518(6) .
C18 C19 1.472(7) .
C19 C20 1.514(8) .
C20 C21 1.404(9) .
C22 C23 1.501(7) .
C23 C24 1.521(7) .
C24 C25 1.519(9) .
C26 C27 1.291(11) .
C28 C29 1.57(2) .
