#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:10:15 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/05/4350550.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_4350550
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            'C26 H45 Cl3 Cu3 N10 O7'
_chemical_formula_weight         906.69
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.307(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.062(4)
_cell_length_b                   25.341(10)
_cell_length_c                   17.698(7)
_cell_measurement_temperature    293(2)
_cell_volume                     4011(3)
_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  'BRUKER SHELXTL-NT V5.1'
_computing_structure_solution    'BRUKER SHELXTL-NT V5.1'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1552
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17197
_diffrn_reflns_theta_full        23.36
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.582
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0537
_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)+(0.0695P)²+0.0000P] where P=(Fo²+2Fc²)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                3273
_reflns_number_total             5754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061186rsi20060925_114212.cif
_cod_data_source_block           '[Bu4N][Cu3(mu3-OMe)(mu-4-O2N-pz)3Cl3],_(3).'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_sg_symbol_H-M      P2(1)/n
_cod_database_code               4350550
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
Cu1 Cu 0.17168(10) 0.93507(4) 0.68091(5) 0.0539(3) Uani 1 1 d .
Cu2 Cu 0.15091(9) 1.03069(4) 0.54871(4) 0.0441(3) Uani 1 1 d .
Cu3 Cu 0.05209(9) 0.96388(4) 0.30984(4) 0.0479(3) Uani 1 1 d .
Cl1 Cl 0.1896(3) 0.84774(10) 0.70020(17) 0.0930(8) Uani 1 1 d .
Cl2 Cl 0.1212(2) 1.04389(8) 0.41799(9) 0.0521(5) Uani 1 1 d .
Cl3 Cl 0.2749(2) 0.94033(10) 0.27759(11) 0.0671(6) Uani 1 1 d .
O1 O 0.1527(5) 1.01506(19) 0.6610(2) 0.0471(12) Uani 1 1 d .
O2 O 0.6188(7) 0.8456(3) 0.5191(3) 0.0773(18) Uani 1 1 d .
O3 O 0.6070(6) 0.9072(3) 0.4330(3) 0.0695(16) Uani 1 1 d .
O4 O 0.1073(10) 1.0482(4) 0.0094(4) 0.118(3) Uani 1 1 d .
O5 O -0.0624(11) 1.1090(5) 0.0098(5) 0.169(5) Uani 1 1 d .
O6 O 0.2537(10) 0.7635(3) 0.4456(5) 0.123(3) Uani 1 1 d .
O7 O 0.1023(9) 0.7608(3) 0.5275(5) 0.111(3) Uani 1 1 d .
N1 N 0.2902(6) 0.9317(3) 0.5986(3) 0.0511(16) Uani 1 1 d .
N2 N 0.2773(6) 0.9689(2) 0.5421(3) 0.0444(14) Uani 1 1 d .
N3 N 0.0321(6) 1.0930(3) 0.5604(3) 0.0454(15) Uani 1 1 d .
N6 N 0.0885(7) 0.9469(3) 0.7749(3) 0.0589(18) Uani 1 1 d .
N5 N 0.0061(7) 1.0113(3) 0.2223(3) 0.0535(17) Uani 1 1 d .
N4 N 0.0585(6) 0.9064(3) 0.3839(3) 0.0479(15) Uani 1 1 d .
N7 N 0.5641(7) 0.8860(3) 0.4877(4) 0.0564(17) Uani 1 1 d .
N8 N 0.0120(11) 1.0718(5) 0.0395(5) 0.102(3) Uani 1 1 d .
N9 N 0.1552(9) 0.7830(3) 0.4771(5) 0.076(2) Uani 1 1 d .
N10 N 0.2998(7) 0.7734(3) 0.1929(4) 0.076(2) Uani 1 1 d .
C1 C 0.3916(8) 0.8961(3) 0.5853(4) 0.056(2) Uani 1 1 d .
H1 H 0.4198 0.8662 0.6146 0.067 Uiso 1 1 calc R
C2 C 0.4477(8) 0.9113(3) 0.5200(4) 0.0479(19) Uani 1 1 d .
C3 C 0.3709(7) 0.9567(3) 0.4939(4) 0.0475(19) Uani 1 1 d .
H3 H 0.3826 0.9755 0.4501 0.057 Uiso 1 1 calc R
C4 C 0.0082(8) 1.1376(3) 0.5202(4) 0.054(2) Uani 1 1 d .
H4 H 0.0552 1.1473 0.4793 0.064 Uiso 1 1 calc R
C7 C 0.0995(9) 0.9204(4) 0.8399(5) 0.071(3) Uani 1 1 d .
H7 H 0.1568 0.8903 0.8525 0.085 Uiso 1 1 calc R
C9 C 0.0550(9) 1.0126(4) 0.1549(4) 0.063(2) Uani 1 1 d .
H9 H 0.1219 0.9892 0.1383 0.075 Uiso 1 1 calc R
C8 C -0.0120(10) 1.0550(4) 0.1148(4) 0.073(3) Uani 1 1 d .
C6 C 0.1370(8) 0.8619(3) 0.3920(4) 0.056(2) Uani 1 1 d .
H6 H 0.2079 0.8519 0.3622 0.067 Uiso 1 1 calc R
C5 C 0.0974(8) 0.8331(3) 0.4509(4) 0.0490(19) Uani 1 1 d .
C10 C 0.1482(9) 0.7996(4) 0.1954(5) 0.082(3) Uani 1 1 d .
H10A H 0.1094 0.7865 0.2398 0.098 Uiso 1 1 calc R
H10B H 0.1637 0.8373 0.2023 0.098 Uiso 1 1 calc R
C11 C 0.0302(9) 0.7905(5) 0.1243(6) 0.091(3) Uani 1 1 d .
H11A H 0.0590 0.8093 0.0812 0.110 Uiso 1 1 calc R
H11B H 0.0250 0.7532 0.1120 0.110 Uiso 1 1 calc R
C12 C -0.1197(14) 0.8093(6) 0.1372(10) 0.148(7) Uani 1 1 d .
H12A H -0.1899 0.8045 0.0902 0.177 Uiso 1 1 calc R
H12B H -0.1526 0.7870 0.1759 0.177 Uiso 1 1 calc R
C13 C -0.1267(14) 0.8601(8) 0.1594(9) 0.166(7) Uani 1 1 d .
H13A H -0.0805 0.8635 0.2120 0.249 Uiso 1 1 calc R
H13B H -0.2294 0.8709 0.1541 0.249 Uiso 1 1 calc R
H13C H -0.0751 0.8820 0.1280 0.249 Uiso 1 1 calc R
C14 C 0.3987(9) 0.7894(4) 0.2684(5) 0.082(3) Uani 1 1 d .
H14A H 0.4015 0.8276 0.2716 0.099 Uiso 1 1 calc R
H14B H 0.3530 0.7765 0.3108 0.099 Uiso 1 1 calc R
C15 C 0.5589(12) 0.7687(6) 0.2774(7) 0.156(7) Uani 1 1 d .
H15A H 0.5579 0.7322 0.2612 0.188 Uiso 1 1 calc R
H15B H 0.6146 0.7889 0.2449 0.188 Uiso 1 1 calc R
C16 C 0.6345(15) 0.7729(7) 0.3591(8) 0.172(8) Uani 1 1 d .
H16A H 0.6502 0.8101 0.3707 0.206 Uiso 1 1 calc R
H16B H 0.5652 0.7599 0.3911 0.206 Uiso 1 1 calc R
C17 C 0.768(2) 0.7476(8) 0.3810(10) 0.253(13) Uani 1 1 d .
H17A H 0.7526 0.7102 0.3789 0.380 Uiso 1 1 calc R
H17B H 0.8093 0.7577 0.4324 0.380 Uiso 1 1 calc R
H17C H 0.8365 0.7573 0.3472 0.380 Uiso 1 1 calc R
C18 C 0.2854(11) 0.7147(5) 0.1866(6) 0.091(3) Uani 1 1 d .
H18A H 0.3847 0.6998 0.1895 0.109 Uiso 1 1 calc R
H18B H 0.2301 0.7062 0.1365 0.109 Uiso 1 1 calc R
C19 C 0.2082(12) 0.6877(5) 0.2472(6) 0.100(4) Uani 1 1 d .
H19A H 0.1045 0.6988 0.2406 0.120 Uiso 1 1 calc R
H19B H 0.2562 0.6987 0.2977 0.120 Uiso 1 1 calc R
C20 C 0.2148(14) 0.6274(6) 0.2416(8) 0.121(5) Uani 1 1 d .
H20A H 0.1752 0.6166 0.1897 0.146 Uiso 1 1 calc R
H20B H 0.3182 0.6160 0.2528 0.146 Uiso 1 1 calc R
C21 C 0.1258(16) 0.6002(7) 0.2969(11) 0.167(7) Uani 1 1 d .
H21A H 0.1632 0.6113 0.3483 0.250 Uiso 1 1 calc R
H21B H 0.1363 0.5626 0.2931 0.250 Uiso 1 1 calc R
H21C H 0.0222 0.6096 0.2840 0.250 Uiso 1 1 calc R
C22 C 0.3651(11) 0.7928(5) 0.1247(5) 0.091(4) Uani 1 1 d .
H22A H 0.2996 0.7814 0.0787 0.109 Uiso 1 1 calc R
H22B H 0.4606 0.7754 0.1252 0.109 Uiso 1 1 calc R
C23 C 0.3897(12) 0.8520(5) 0.1182(6) 0.102(4) Uani 1 1 d .
H23A H 0.2958 0.8701 0.1195 0.123 Uiso 1 1 calc R
H23B H 0.4602 0.8636 0.1623 0.123 Uiso 1 1 calc R
C24 C 0.4478(14) 0.8678(6) 0.0463(8) 0.129(5) Uani 1 1 d .
H24A H 0.3782 0.8555 0.0024 0.155 Uiso 1 1 calc R
H24B H 0.5425 0.8501 0.0455 0.155 Uiso 1 1 calc R
C25 C 0.4704(19) 0.9273(7) 0.0384(11) 0.186(8) Uani 1 1 d .
H25A H 0.3810 0.9455 0.0457 0.279 Uiso 1 1 calc R
H25B H 0.4923 0.9349 -0.0118 0.279 Uiso 1 1 calc R
H25C H 0.5522 0.9387 0.0762 0.279 Uiso 1 1 calc R
C26 C 0.2817(10) 1.0422(4) 0.7079(5) 0.085(3) Uani 1 1 d .
H26A H 0.3728 1.0315 0.6912 0.128 Uiso 1 1 calc R
H26B H 0.2856 1.0330 0.7608 0.128 Uiso 1 1 calc R
H26C H 0.2700 1.0797 0.7020 0.128 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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'
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'
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
N1 Cu1 N6 167.9(3) . .
N1 Cu1 O1 87.5(2) . .
N6 Cu1 O1 87.8(2) . .
N1 Cu1 Cl1 92.0(2) . .
N6 Cu1 Cl1 92.9(2) . .
O1 Cu1 Cl1 178.83(15) . .
N3 Cu2 N2 176.9(2) . .
N3 Cu2 O1 88.4(2) . .
N2 Cu2 O1 89.4(2) . .
N3 Cu2 Cl2 90.67(17) . .
N2 Cu2 Cl2 91.77(17) . .
O1 Cu2 Cl2 173.18(14) . .
N5 Cu3 N4 166.1(2) . .
N5 Cu3 O1 87.4(2) . 3_576
N4 Cu3 O1 87.5(2) . 3_576
N5 Cu3 Cl3 92.7(2) . .
N4 Cu3 Cl3 92.37(18) . .
O1 Cu3 Cl3 179.57(16) 3_576 .
C26 O1 Cu2 109.7(4) . .
C26 O1 Cu1 108.9(5) . .
Cu2 O1 Cu1 110.3(2) . .
C26 O1 Cu3 113.3(5) . 3_576
Cu2 O1 Cu3 109.18(19) . 3_576
Cu1 O1 Cu3 105.3(2) . 3_576
C1 N1 N2 108.5(6) . .
C1 N1 Cu1 129.9(5) . .
N2 N1 Cu1 121.6(5) . .
C3 N2 N1 108.7(6) . .
C3 N2 Cu2 131.6(5) . .
N1 N2 Cu2 119.4(5) . .
C4 N3 N4 107.9(6) . 3_576
C4 N3 Cu2 132.7(5) . .
N4 N3 Cu2 119.2(5) 3_576 .
C7 N6 N5 108.8(7) . 3_576
C7 N6 Cu1 132.6(7) . .
N5 N6 Cu1 118.6(4) 3_576 .
C9 N5 N6 108.2(6) . 3_576
C9 N5 Cu3 131.6(6) . .
N6 N5 Cu3 120.2(5) 3_576 .
C6 N4 N3 107.6(6) . 3_576
C6 N4 Cu3 131.5(5) . .
N3 N4 Cu3 120.9(5) 3_576 .
O3 N7 O2 124.4(7) . .
O3 N7 C2 117.9(7) . .
O2 N7 C2 117.6(7) . .
O5 N8 O4 124.0(9) . .
O5 N8 C8 117.8(11) . .
O4 N8 C8 118.2(10) . .
O7 N9 O6 123.1(8) . .
O7 N9 C5 118.9(8) . .
O6 N9 C5 117.9(8) . .
C18 N10 C22 107.7(8) . .
C18 N10 C10 111.5(8) . .
C22 N10 C10 110.5(7) . .
C18 N10 C14 111.1(7) . .
C22 N10 C14 111.1(7) . .
C10 N10 C14 105.0(6) . .
N1 C1 C2 108.3(7) . .
C3 C2 C1 106.0(7) . .
C3 C2 N7 127.1(7) . .
C1 C2 N7 126.9(7) . .
N2 C3 C2 108.4(6) . .
N3 C4 C5 108.8(7) . 3_576
N6 C7 C8 108.1(8) . 3_576
N5 C9 C8 107.4(8) . .
C7 C8 C9 107.6(7) 3_576 .
C7 C8 N8 126.5(10) 3_576 .
C9 C8 N8 125.9(10) . .
N4 C6 C5 109.4(7) . .
C6 C5 C4 106.3(7) . 3_576
C6 C5 N9 126.6(7) . .
C4 C5 N9 127.1(7) 3_576 .
C11 C10 N10 114.9(7) . .
C12 C11 C10 111.0(9) . .
C13 C12 C11 115.8(13) . .
C15 C14 N10 114.2(7) . .
C16 C15 C14 110.8(10) . .
C17 C16 C15 119.0(13) . .
N10 C18 C19 115.8(9) . .
C18 C19 C20 111.9(10) . .
C21 C20 C19 112.2(12) . .
N10 C22 C23 117.5(8) . .
C24 C23 C22 113.5(11) . .
C23 C24 C25 114.1(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.946(6) .
Cu1 N6 1.957(7) .
Cu1 O1 2.060(5) .
Cu1 Cl1 2.241(3) .
Cu2 N3 1.942(6) .
Cu2 N2 1.954(6) .
Cu2 O1 2.024(4) .
Cu2 Cl2 2.310(2) .
Cu3 N5 1.951(6) .
Cu3 N4 1.954(6) .
Cu3 O1 2.074(5) 3_576
Cu3 Cl3 2.265(2) .
O1 C26 1.489(9) .
O1 Cu3 2.074(5) 3_576
O2 N7 1.231(8) .
O3 N7 1.225(8) .
O4 N8 1.240(12) .
O5 N8 1.228(12) .
O6 N9 1.230(9) .
O7 N9 1.217(9) .
N1 C1 1.335(9) .
N1 N2 1.367(8) .
N2 C3 1.333(9) .
N3 C4 1.334(9) .
N3 N4 1.382(8) 3_576
N6 C7 1.321(9) .
N6 N5 1.369(9) 3_576
N5 C9 1.339(9) .
N5 N6 1.369(9) 3_576
N4 C6 1.328(9) .
N4 N3 1.382(8) 3_576
N7 C2 1.430(10) .
N8 C8 1.447(11) .
N9 C5 1.422(10) .
N10 C18 1.496(13) .
N10 C22 1.512(13) .
N10 C10 1.533(10) .
N10 C14 1.538(10) .
C1 C2 1.391(10) .
C2 C3 1.385(10) .
C4 C5 1.373(10) 3_576
C7 C8 1.366(12) 3_576
C9 C8 1.375(12) .
C8 C7 1.366(12) 3_576
C6 C5 1.367(10) .
C5 C4 1.373(10) 3_576
C10 C11 1.532(11) .
C11 C12 1.492(16) .
C12 C13 1.35(2) .
C14 C15 1.528(12) .
C15 C16 1.500(15) .
C16 C17 1.371(18) .
C18 C19 1.532(15) .
C19 C20 1.533(17) .
C20 C21 1.529(19) .
C22 C23 1.524(16) .
C23 C24 1.507(16) .
C24 C25 1.53(2) .
