#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:58:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180366 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/35/7203504.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_7203504
loop_
_publ_author_name
'Jian, Fangfang'
'Xiao, Hailian'
'Bai, Zhengshuai'
'Zhao, Pusu'
_publ_section_title
;
 Synthesis, characterization and nonlinear optical effects of M4(?4-O)
 core complexes with large two-photon absorption cross-section
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3746
_journal_paper_doi               10.1039/b607731e
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C42 H24 Co4 N6 O S12'
_chemical_formula_weight         1249.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.264(3)
_cell_length_b                   18.264(3)
_cell_length_c                   24.878(5)
_cell_measurement_temperature    293(2)
_cell_volume                     7187(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  '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  0.1031
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9648
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3756
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0423
_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)+(0.0271P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                1744
_reflns_number_total             3086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607731e.txt
_cod_data_source_block           compound_Co
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7203504
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.01196(3) 0.10332(3) -0.25663(2) 0.03589(18) Uani 1 1 d . . .
Co2 Co 0.0000 0.0000 -0.14942(4) 0.0319(3) Uani 1 3 d S . .
S1 S 0.27966(7) 0.25062(7) -0.31115(5) 0.0506(3) Uani 1 1 d . . .
S2 S 0.09466(7) 0.13262(7) -0.33272(5) 0.0452(3) Uani 1 1 d . . .
S3 S 0.24791(7) 0.24579(7) -0.13955(5) 0.0459(3) Uani 1 1 d . . .
S4 S 0.08886(8) 0.20771(7) -0.19366(6) 0.0541(4) Uani 1 1 d . . .
O1 O 0.0000 0.0000 -0.22641(18) 0.0308(12) Uani 1 3 d S . .
N1 N 0.1972(2) 0.1023(2) -0.26965(14) 0.0354(9) Uani 1 1 d . . .
N2 N 0.1137(2) 0.1006(2) -0.12960(14) 0.0354(9) Uani 1 1 d . . .
C1 C 0.3100(3) 0.0993(3) -0.21582(18) 0.0434(12) Uani 1 1 d . . .
H1A H 0.2740 0.0454 -0.2023 0.052 Uiso 1 1 calc R . .
C2 C 0.3940(3) 0.1428(3) -0.2015(2) 0.0544(14) Uani 1 1 d . . .
H2A H 0.4147 0.1181 -0.1778 0.065 Uiso 1 1 calc R . .
C3 C 0.4480(3) 0.2221(3) -0.2215(2) 0.0565(14) Uani 1 1 d . . .
H3A H 0.5046 0.2500 -0.2115 0.068 Uiso 1 1 calc R . .
C4 C 0.4194(3) 0.2603(3) -0.2559(2) 0.0509(13) Uani 1 1 d . . .
H4A H 0.4562 0.3139 -0.2694 0.061 Uiso 1 1 calc R . .
C5 C 0.3347(3) 0.2181(3) -0.27053(19) 0.0435(12) Uani 1 1 d . . .
C6 C 0.2801(3) 0.1373(3) -0.25078(17) 0.0357(11) Uani 1 1 d . . .
C7 C 0.1880(2) 0.1552(2) -0.30119(17) 0.0358(11) Uani 1 1 d . . .
C8 C 0.1617(3) 0.0333(3) -0.06260(19) 0.0509(13) Uani 1 1 d . . .
H8A H 0.1097 -0.0164 -0.0615 0.061 Uiso 1 1 calc R . .
C9 C 0.2281(3) 0.0430(3) -0.0307(2) 0.0606(15) Uani 1 1 d . . .
H9A H 0.2205 -0.0005 -0.0078 0.073 Uiso 1 1 calc R . .
C10 C 0.3057(3) 0.1166(3) -0.0327(2) 0.0575(15) Uani 1 1 d . . .
H10A H 0.3495 0.1217 -0.0109 0.069 Uiso 1 1 calc R . .
C11 C 0.3196(3) 0.1818(3) -0.06571(19) 0.0474(13) Uani 1 1 d . . .
H11A H 0.3723 0.2306 -0.0673 0.057 Uiso 1 1 calc R . .
C12 C 0.2529(3) 0.1735(3) -0.09693(17) 0.0360(11) Uani 1 1 d . . .
C13 C 0.1745(3) 0.0993(3) -0.09621(17) 0.0363(11) Uani 1 1 d . . .
C14 C 0.1427(3) 0.1740(3) -0.15415(17) 0.0359(11) Uani 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'
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'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
O1 Co1 N1 112.00(9) . 2 ?
O1 Co1 S2 106.57(11) . . ?
N1 Co1 S2 114.38(11) 2 . ?
O1 Co1 S4 105.38(12) . . ?
N1 Co1 S4 110.21(10) 2 . ?
S2 Co1 S4 107.80(5) . . ?
O1 Co2 N2 104.06(10) . . ?
O1 Co2 N2 104.06(10) . 2 ?
N2 Co2 N2 114.30(8) . 2 ?
O1 Co2 N2 104.06(10) . 3 ?
N2 Co2 N2 114.30(8) . 3 ?
N2 Co2 N2 114.30(8) 2 3 ?
C5 S1 C7 90.4(2) . . ?
C7 S2 Co1 97.81(15) . . ?
C12 S3 C14 90.7(2) . . ?
C14 S4 Co1 108.26(15) . . ?
Co2 O1 Co1 112.80(12) . 2 ?
Co2 O1 Co1 112.80(12) . . ?
Co1 O1 Co1 105.95(14) 2 . ?
Co2 O1 Co1 112.80(12) . 3 ?
Co1 O1 Co1 105.95(14) 2 3 ?
Co1 O1 Co1 105.95(14) . 3 ?
C7 N1 C6 111.7(3) . . ?
C7 N1 Co1 116.2(3) . 3 ?
C6 N1 Co1 132.1(3) . 3 ?
C14 N2 C13 112.0(3) . . ?
C14 N2 Co2 121.1(3) . . ?
C13 N2 Co2 126.3(3) . . ?
C2 C1 C6 118.6(4) . . ?
C2 C1 H1A 120.7 . . ?
C6 C1 H1A 120.7 . . ?
C3 C2 C1 121.3(5) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 S1 129.9(4) . . ?
C6 C5 S1 109.8(3) . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 N1 126.1(4) . . ?
C5 C6 N1 113.9(4) . . ?
N1 C7 S1 114.2(3) . . ?
N1 C7 S2 124.6(3) . . ?
S1 C7 S2 121.2(2) . . ?
C9 C8 C13 118.6(4) . . ?
C9 C8 H8A 120.7 . . ?
C13 C8 H8A 120.7 . . ?
C8 C9 C10 120.7(5) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C11 C10 C9 121.5(5) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C10 C11 C12 118.2(4) . . ?
C10 C11 H11A 120.9 . . ?
C12 C11 H11A 120.9 . . ?
C11 C12 C13 121.2(4) . . ?
C11 C12 S3 129.5(4) . . ?
C13 C12 S3 109.2(3) . . ?
C8 C13 C12 119.8(4) . . ?
C8 C13 N2 125.7(4) . . ?
C12 C13 N2 114.5(4) . . ?
N2 C14 S4 128.5(3) . . ?
N2 C14 S3 113.6(3) . . ?
S4 C14 S3 117.8(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 O1 1.9395(19) . ?
Co1 N1 2.040(3) 2 ?
Co1 S2 2.3116(14) . ?
Co1 S4 2.3201(14) . ?
Co2 O1 1.916(5) . ?
Co2 N2 2.029(3) . ?
Co2 N2 2.029(3) 2 ?
Co2 N2 2.029(3) 3 ?
S1 C5 1.727(5) . ?
S1 C7 1.728(4) . ?
S2 C7 1.728(4) . ?
S3 C12 1.731(4) . ?
S3 C14 1.739(4) . ?
S4 C14 1.708(4) . ?
O1 Co1 1.9395(19) 2 ?
O1 Co1 1.9395(19) 3 ?
N1 C7 1.319(5) . ?
N1 C6 1.398(5) . ?
N1 Co1 2.040(3) 3 ?
N2 C14 1.319(5) . ?
N2 C13 1.396(5) . ?
C1 C2 1.377(6) . ?
C1 C6 1.385(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.375(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.361(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.388(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.393(6) . ?
C8 C9 1.384(6) . ?
C8 C13 1.388(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.384(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.363(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.388(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.395(5) . ?
