#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:37:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180479 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/48/7214830.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_7214830
loop_
_publ_author_name
'Ding, Cai-Xia'
'Ni, Jia'
'Yang, Yu-Hua'
'Ng, Seik-Weng'
'Wang, Bing-Wu'
'Xie, Yong-Shu'
_publ_section_title
;
 Mono-, Tetra- and octanuclear transition metal complexes of in situ
 generated schiff base ligands containing up to 12 coordinating atoms:
 syntheses, structures and magnetism
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7312
_journal_paper_doi               10.1039/c2ce25966d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C70 H112 Cl2 Cu8 N22 O28 S6'
_chemical_formula_weight         2481.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.5390(9)
_cell_length_b                   27.5390(9)
_cell_length_c                   13.4753(8)
_cell_measurement_temperature    273(2)
_cell_volume                     10219.6(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34882
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_T_max  0.6602
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.773
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4423
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0790
_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)+(0.1616P)²+53.9386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2401
_reflns_number_gt                3521
_reflns_number_total             4423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25966d.txt
_cod_data_source_block           0406cm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7214830
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
Cu1 Cu 0.96605(3) 0.84897(3) 0.03132(6) 0.0424(3) Uani 1 1 d . . .
Cu2 Cu 1.05569(3) 0.85934(3) 0.15306(6) 0.0516(3) Uani 1 1 d . . .
Cl1 Cl 1.0000 0.7500 -0.1250 0.0404(6) Uani 1 4 d S . .
Cl2 Cl 1.0000 0.7500 0.3750 0.0923(16) Uani 1 4 d S . .
S1 S 0.7322(7) 0.6585(13) 0.266(2) 0.128(3) Uani 0.424(19) 1 d P A 1
S2 S 0.7133(10) 0.7079(13) 0.106(2) 0.128(3) Uani 0.161(9) 1 d P B 2
S3 S 0.7381(4) 0.6913(6) 0.1154(9) 0.128(3) Uani 0.396(9) 1 d P C 3
S4 S 0.7529(6) 0.7306(9) 0.3426(14) 0.128(3) Uani 0.224(9) 1 d P D 4
S5 S 0.7402(7) 0.6822(10) 0.279(3) 0.115(10) Uani 0.294(19) 1 d P E 5
N1 N 0.94052(19) 0.88935(19) -0.0741(4) 0.0442(12) Uani 1 1 d . . .
N2 N 0.90152(19) 0.8132(2) 0.0196(5) 0.0470(13) Uani 1 1 d . . .
H2 H 0.905 0.790 -0.027 0.056 Uiso 1 1 calc . . .
N3 N 0.9074(3) 0.6752(3) 0.2593(5) 0.0641(17) Uani 1 1 d . . .
H3 H 0.929 0.686 0.305 0.077 Uiso 1 1 calc . . .
N4 N 0.8915(2) 0.5970(3) 0.1493(5) 0.0635(17) Uani 1 1 d . . .
N5 N 0.7518(9) 0.6590(13) 0.061(2) 0.105(6) Uani 0.424(19) 1 d P A 1
N6 N 0.737(5) 0.665(10) 0.296(12) 0.105(6) Uani 0.161(9) 1 d P B 2
N7 N 0.7690(8) 0.6014(13) 0.029(2) 0.105(6) Uani 0.396(9) 1 d P C 3
N8 N 0.7371(16) 0.627(3) 0.340(5) 0.105(6) Uani 0.224(9) 1 d P D 4
N9 N 0.7195(9) 0.5797(15) 0.293(3) 0.098(12) Uani 0.294(19) 1 d P E 5
O1 O 1.02363(16) 0.89187(16) 0.0423(3) 0.0475(11) Uani 1 1 d . . .
O2 O 0.90565(18) 0.71024(17) 0.0530(4) 0.0535(12) Uani 1 1 d . . .
H2C H 0.9316 0.7124 0.0233 0.064 Uiso 1 1 calc R . .
O3 O 1.01180(18) 0.79161(18) -0.0632(4) 0.0583(13) Uani 1 1 d . . .
O4 O 0.9681(3) 0.7805(3) 0.3144(5) 0.110(3) Uani 1 1 d . . .
O5 O 0.99577(19) 0.8256(2) 0.1472(4) 0.0605(13) Uani 1 1 d . . .
H5 H 0.9870 0.8114 0.2003 0.073 Uiso 1 1 d R . .
O6 O 0.7785(3) 0.5387(5) 0.8921(10) 0.160(5) Uani 1 1 d . . .
H6C H 0.7761 0.5597 0.9381 0.192 Uiso 1 1 d R . .
H6D H 0.7744 0.5107 0.9175 0.192 Uiso 1 1 d R . .
O7 O 0.7650(3) 0.9535(4) 0.0274(8) 0.136(3) Uani 1 1 d . . .
H7C H 0.7733 0.9505 -0.0330 0.163 Uiso 1 1 d R . .
H7D H 0.7635 0.9255 0.0538 0.163 Uiso 1 1 d R . .
C1 C 1.0377(2) 0.9299(2) -0.0077(5) 0.0449(14) Uani 1 1 d . . .
C2 C 1.0810(3) 0.9547(3) 0.0106(6) 0.0553(17) Uani 1 1 d . . .
C3 C 1.0950(3) 0.9940(2) -0.0464(6) 0.0564(18) Uani 1 1 d . . .
H3A H 1.1246 1.0089 -0.0329 0.068 Uiso 1 1 calc R . .
C4 C 1.0667(3) 1.0121(3) -0.1225(6) 0.0567(18) Uani 1 1 d . . .
C5 C 1.0232(3) 0.9892(3) -0.1407(5) 0.0521(16) Uani 1 1 d . . .
H5A H 1.0035 1.0013 -0.1911 0.063 Uiso 1 1 calc R . .
C6 C 1.0067(2) 0.9484(2) -0.0869(5) 0.0449(14) Uani 1 1 d . . .
C7 C 0.9609(3) 0.9278(2) -0.1125(5) 0.0465(15) Uani 1 1 d . . .
H7 H 0.9435 0.9436 -0.1622 0.056 Uiso 1 1 calc R . .
C8 C 0.8947(3) 0.8738(3) -0.1100(5) 0.0512(16) Uani 1 1 d . . .
H8A H 0.8989 0.8507 -0.1637 0.061 Uiso 1 1 calc R . .
H8B H 0.8762 0.9012 -0.1345 0.061 Uiso 1 1 calc R . .
C9 C 0.8682(2) 0.8497(2) -0.0223(5) 0.0478(15) Uani 1 1 d . . .
H9A H 0.8599 0.8738 0.0274 0.057 Uiso 1 1 calc R . .
H9B H 0.8385 0.8343 -0.0450 0.057 Uiso 1 1 calc R . .
C10 C 0.8806(3) 0.7897(3) 0.1085(5) 0.0536(17) Uani 1 1 d . . .
H10A H 0.8464 0.7833 0.0968 0.064 Uiso 1 1 calc R . .
H10B H 0.8830 0.8118 0.1643 0.064 Uiso 1 1 calc R . .
C11 C 0.9056(3) 0.7429(3) 0.1344(5) 0.0528(16) Uani 1 1 d . . .
H11 H 0.9392 0.7498 0.1537 0.063 Uiso 1 1 calc R . .
C12 C 0.8801(3) 0.7178(3) 0.2194(6) 0.0620(19) Uani 1 1 d . . .
H12A H 0.8752 0.7410 0.2725 0.074 Uiso 1 1 calc R . .
H12B H 0.8484 0.7070 0.1972 0.074 Uiso 1 1 calc R . .
C13 C 0.8764(4) 0.6386(4) 0.3057(7) 0.077(3) Uani 1 1 d . . .
H13A H 0.8519 0.6541 0.3466 0.093 Uiso 1 1 calc R . .
H13B H 0.8956 0.6173 0.3474 0.093 Uiso 1 1 calc R . .
C14 C 0.8526(3) 0.6100(4) 0.2233(8) 0.088(3) Uani 1 1 d . . .
H14A H 0.8378 0.5807 0.2497 0.106 Uiso 1 1 calc R . .
H14B H 0.8275 0.6293 0.1917 0.106 Uiso 1 1 calc R . .
C15 C 0.8854(3) 0.5592(3) 0.0877(6) 0.064(2) Uani 1 1 d . . .
H15 H 0.8574 0.5406 0.0953 0.077 Uiso 1 1 calc R . .
C16 C 1.0832(4) 1.0550(3) -0.1848(7) 0.078(2) Uani 1 1 d . . .
H16A H 1.0793 1.0474 -0.2539 0.117 Uiso 1 1 calc R . .
H16B H 1.1167 1.0618 -0.1713 0.117 Uiso 1 1 calc R . .
H16C H 1.0639 1.0829 -0.1686 0.117 Uiso 1 1 calc R . .
C17 C 0.7433(9) 0.6512(14) 0.142(3) 0.102(8) Uani 0.424(19) 1 d P A 1
C18 C 0.722(3) 0.680(4) 0.217(7) 0.102(8) Uani 0.161(9) 1 d P B 2
C19 C 0.7618(11) 0.637(2) 0.071(3) 0.102(8) Uani 0.396(9) 1 d P C 3
C20 C 0.743(2) 0.670(4) 0.337(6) 0.102(8) Uani 0.224(9) 1 d P D 4
C21 C 0.7216(15) 0.622(3) 0.290(4) 0.107(17) Uani 0.294(19) 1 d P E 5
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'
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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Cu1 N1 165.0(2) . .
O5 Cu1 O1 78.1(2) . .
N1 Cu1 O1 90.2(2) . .
O5 Cu1 N2 106.2(2) . .
N1 Cu1 N2 84.5(2) . .
O1 Cu1 N2 172.3(2) . .
O5 Cu1 O3 89.3(2) . .
N1 Cu1 O3 100.4(2) . .
O1 Cu1 O3 90.68(18) . .
N2 Cu1 O3 95.7(2) . .
O5 Cu1 Cu2 38.11(16) . .
N1 Cu1 Cu2 130.55(17) . .
O1 Cu1 Cu2 40.44(12) . .
N2 Cu1 Cu2 144.27(17) . .
O3 Cu1 Cu2 85.42(12) . .
N4 Cu2 O5 169.1(3) 6_664 .
N4 Cu2 O1 92.0(2) 6_664 .
O5 Cu2 O1 78.4(2) . .
N4 Cu2 N3 86.1(3) 6_664 6_664
O5 Cu2 N3 103.8(3) . 6_664
O1 Cu2 N3 175.6(3) . 6_664
N4 Cu2 Cu1 133.2(2) 6_664 .
O5 Cu2 Cu1 37.66(15) . .
O1 Cu2 Cu1 41.21(13) . .
N3 Cu2 Cu1 140.4(2) 6_664 .
O3 Cl1 O3 109.2(2) 16_755 .
O3 Cl1 O3 110.1(4) 16_755 11_675
O3 Cl1 O3 109.2(2) . 11_675
O3 Cl1 O3 109.2(2) 16_755 6_664
O3 Cl1 O3 110.1(4) . 6_664
O3 Cl1 O3 109.2(2) 11_675 6_664
O4 Cl2 O4 108.1(3) 11_676 6_664
O4 Cl2 O4 112.2(7) 11_676 16_756
O4 Cl2 O4 108.1(3) 6_664 16_756
O4 Cl2 O4 108.1(3) 11_676 .
O4 Cl2 O4 112.2(7) 6_664 .
O4 Cl2 O4 108.1(3) 16_756 .
C7 N1 C8 119.5(6) . .
C7 N1 Cu1 126.9(5) . .
C8 N1 Cu1 113.5(4) . .
C9 N2 C10 111.5(5) . .
C9 N2 Cu1 104.1(4) . .
C10 N2 Cu1 119.3(5) . .
C13 N3 C12 113.6(7) . .
C13 N3 Cu2 106.0(5) . 6_664
C12 N3 Cu2 111.9(5) . 6_664
C15 N4 C14 120.3(7) . .
C15 N4 Cu2 127.4(5) . 6_664
C14 N4 Cu2 112.3(6) . 6_664
C1 O1 Cu2 129.0(4) . .
C1 O1 Cu1 132.7(4) . .
Cu2 O1 Cu1 98.4(2) . .
Cl1 O3 Cu1 135.2(3) . .
Cu1 O5 Cu2 104.2(2) . .
O1 C1 C2 123.7(6) . .
O1 C1 C6 119.0(6) . .
C2 C1 C6 117.2(6) . .
C3 C2 C1 121.5(7) . .
C3 C2 C15 115.4(7) . 6_664
C1 C2 C15 123.0(7) . 6_664
C4 C3 C2 122.6(7) . .
C5 C4 C3 117.2(7) . .
C5 C4 C16 121.2(8) . .
C3 C4 C16 121.6(8) . .
C4 C5 C6 123.6(7) . .
C5 C6 C7 118.5(6) . .
C5 C6 C1 117.8(6) . .
C7 C6 C1 123.7(6) . .
N1 C7 C6 127.3(6) . .
N1 C8 C9 107.0(6) . .
N2 C9 C8 107.0(5) . .
N2 C10 C11 112.6(6) . .
O2 C11 C10 111.4(6) . .
O2 C11 C12 107.3(6) . .
C10 C11 C12 110.9(6) . .
N3 C12 C11 113.5(6) . .
N3 C13 C14 107.4(7) . .
N4 C14 C13 107.6(7) . .
N4 C15 C2 124.8(7) . 6_664
N5 C17 S1 162(4) . .
N6 C18 S2 168(10) . .
N7 C19 S3 165(3) . .
N8 C20 S4 175(7) . .
N9 C21 S5 165(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.877(5) .
Cu1 N1 1.937(5) .
Cu1 O1 1.983(4) .
Cu1 N2 2.038(6) .
Cu1 O3 2.389(5) .
Cu1 Cu2 2.9778(11) .
Cu2 N4 1.887(7) 6_664
Cu2 O5 1.896(5) .
Cu2 O1 1.952(4) .
Cu2 N3 1.997(6) 6_664
Cl1 O3 1.453(5) 16_755
Cl1 O3 1.453(5) .
Cl1 O3 1.453(5) 11_675
Cl1 O3 1.453(5) 6_664
Cl2 O4 1.463(8) 11_676
Cl2 O4 1.463(8) 6_664
Cl2 O4 1.463(8) 16_756
Cl2 O4 1.463(8) .
S1 C17 1.71(4) .
S2 C18 1.69(10) .
S3 C19 1.73(6) .
S4 C20 1.70(11) .
S5 C21 1.73(8) .
N1 C7 1.305(9) .
N1 C8 1.418(9) .
N2 C9 1.475(8) .
N2 C10 1.478(9) .
N3 C13 1.463(11) .
N3 C12 1.492(10) .
N3 Cu2 1.997(6) 6_664
N4 C15 1.342(11) .
N4 C14 1.506(11) .
N4 Cu2 1.887(7) 6_664
N5 C17 1.15(4) .
N6 C18 1.21(18) .
N7 C19 1.16(5) .
N8 C20 1.18(11) .
N9 C21 1.18(7) .
O1 C1 1.303(8) .
O2 C11 1.418(9) .
C1 C2 1.397(10) .
C1 C6 1.459(9) .
C2 C3 1.382(11) .
C2 C15 1.443(11) 6_664
C3 C4 1.380(12) .
C4 C5 1.376(11) .
C4 C16 1.519(11) .
C5 C6 1.413(10) .
C6 C7 1.427(10) .
C8 C9 1.539(10) .
C10 C11 1.504(10) .
C11 C12 1.510(10) .
C13 C14 1.511(15) .
C15 C2 1.443(11) 6_664
