#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:58:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180366 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/35/7203503.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_7203503
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 Fe4 N6 O S12'
_chemical_formula_weight         1236.79
_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                   18.217(6)
_cell_length_b                   18.217(6)
_cell_length_c                   24.865(7)
_cell_measurement_temperature    293(2)
_cell_volume                     7146(4)
_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 0.947
_diffrn_measured_fraction_theta_max 0.947
_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  0.2066
_diffrn_reflns_av_sigmaI/netI    0.1572
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8955
_diffrn_reflns_theta_full        24.49
_diffrn_reflns_theta_max         24.49
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3732
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00082(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0755
_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)+(0.0084P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                1784
_reflns_number_total             2507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607731e.txt
_cod_data_source_block           compound_[Fe4(C7H4NS2)6]
_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               7203503
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
Fe1 Fe 0.10344(7) 0.01202(7) 0.25666(5) 0.0311(4) Uani 1 1 d . . .
Fe2 Fe 0.0000 0.0000 0.14941(7) 0.0263(5) Uani 1 3 d S . .
S1 S 0.25046(14) 0.27965(15) 0.31129(10) 0.0508(7) Uani 1 1 d . . .
S2 S 0.13247(15) 0.09472(14) 0.33296(9) 0.0464(7) Uani 1 1 d . . .
S3 S 0.24580(14) 0.24771(14) 0.13932(10) 0.0464(7) Uani 1 1 d . . .
S4 S 0.20755(15) 0.08829(16) 0.19367(10) 0.0548(8) Uani 1 1 d . . .
O1 O 0.0000 0.0000 0.2260(4) 0.039(2) Uani 1 3 d S . .
N1 N 0.1021(4) 0.1964(4) 0.2697(3) 0.0366(17) Uani 1 1 d . . .
N2 N 0.1013(4) 0.1139(4) 0.1298(3) 0.0360(17) Uani 1 1 d . . .
C1 C 0.1002(6) 0.3105(5) 0.2161(3) 0.046(2) Uani 1 1 d . . .
H1A H 0.0463 0.2742 0.2025 0.055 Uiso 1 1 calc R . .
C2 C 0.1423(6) 0.3943(5) 0.2013(4) 0.051(2) Uani 1 1 d . . .
H2A H 0.1171 0.4149 0.1778 0.061 Uiso 1 1 calc R . .
C3 C 0.2222(6) 0.4479(6) 0.2214(4) 0.058(3) Uani 1 1 d . . .
H3A H 0.2502 0.5047 0.2113 0.069 Uiso 1 1 calc R . .
C4 C 0.2616(6) 0.4194(5) 0.2561(4) 0.051(3) Uani 1 1 d . . .
H4A H 0.3152 0.4563 0.2698 0.061 Uiso 1 1 calc R . .
C5 C 0.2194(5) 0.3346(5) 0.2698(3) 0.036(2) Uani 1 1 d . . .
C6 C 0.1378(5) 0.2798(5) 0.2513(3) 0.034(2) Uani 1 1 d . . .
C7 C 0.1563(5) 0.1886(5) 0.3021(3) 0.041(2) Uani 1 1 d . . .
C8 C 0.0331(5) 0.1620(6) 0.0626(3) 0.048(2) Uani 1 1 d . . .
H8A H -0.0169 0.1100 0.0618 0.058 Uiso 1 1 calc R . .
C9 C 0.0424(6) 0.2270(6) 0.0308(4) 0.056(3) Uani 1 1 d . . .
H9A H -0.0010 0.2190 0.0076 0.067 Uiso 1 1 calc R . .
C10 C 0.1162(7) 0.3046(6) 0.0327(4) 0.060(3) Uani 1 1 d . . .
H10A H 0.1207 0.3483 0.0110 0.072 Uiso 1 1 calc R . .
C11 C 0.1825(6) 0.3198(5) 0.0652(3) 0.042(2) Uani 1 1 d . . .
H11A H 0.2318 0.3724 0.0662 0.050 Uiso 1 1 calc R . .
C12 C 0.1722(5) 0.2528(5) 0.0965(3) 0.040(2) Uani 1 1 d . . .
C13 C 0.0982(5) 0.1744(5) 0.0957(3) 0.038(2) Uani 1 1 d . . .
C14 C 0.1746(5) 0.1423(5) 0.1538(3) 0.034(2) 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'
Fe Fe 0.3463 0.8444 '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 Fe1 N1 111.70(19) . 3 ?
O1 Fe1 S4 105.1(2) . . ?
N1 Fe1 S4 110.3(2) 3 . ?
O1 Fe1 S2 106.8(2) . . ?
N1 Fe1 S2 114.30(19) 3 . ?
S4 Fe1 S2 108.21(10) . . ?
O1 Fe2 N2 103.93(19) . 2 ?
O1 Fe2 N2 103.93(19) . . ?
N2 Fe2 N2 114.40(14) 2 . ?
O1 Fe2 N2 103.93(19) . 3 ?
N2 Fe2 N2 114.40(14) 2 3 ?
N2 Fe2 N2 114.40(14) . 3 ?
C7 S1 C5 91.3(4) . . ?
C7 S2 Fe1 98.3(3) . . ?
C14 S3 C12 90.9(4) . . ?
C14 S4 Fe1 108.7(3) . . ?
Fe2 O1 Fe1 113.1(2) . 2 ?
Fe2 O1 Fe1 113.1(2) . 3 ?
Fe1 O1 Fe1 105.6(3) 2 3 ?
Fe2 O1 Fe1 113.1(2) . . ?
Fe1 O1 Fe1 105.6(3) 2 . ?
Fe1 O1 Fe1 105.6(3) 3 . ?
C7 N1 C6 110.3(7) . . ?
C7 N1 Fe1 117.4(6) . 2 ?
C6 N1 Fe1 132.3(6) . 2 ?
C14 N2 C13 113.3(7) . . ?
C14 N2 Fe2 121.4(5) . . ?
C13 N2 Fe2 124.8(5) . . ?
C2 C1 C6 120.1(8) . . ?
C1 C2 C3 119.7(9) . . ?
C2 C3 C4 121.6(8) . . ?
C3 C4 C5 118.2(8) . . ?
C4 C5 C6 121.2(8) . . ?
C4 C5 S1 129.7(7) . . ?
C6 C5 S1 109.0(6) . . ?
C1 C6 C5 119.0(7) . . ?
C1 C6 N1 126.1(7) . . ?
C5 C6 N1 114.8(7) . . ?
N1 C7 S1 114.5(6) . . ?
N1 C7 S2 122.8(7) . . ?
S1 C7 S2 122.6(5) . . ?
C9 C8 C13 119.1(9) . . ?
C8 C9 C10 120.3(9) . . ?
C11 C10 C9 122.6(9) . . ?
C10 C11 C12 116.2(9) . . ?
C11 C12 C13 122.2(8) . . ?
C11 C12 S3 128.4(7) . . ?
C13 C12 S3 109.2(6) . . ?
C8 C13 C12 119.6(8) . . ?
C8 C13 N2 127.1(8) . . ?
C12 C13 N2 113.3(7) . . ?
N2 C14 S4 128.4(6) . . ?
N2 C14 S3 113.2(6) . . ?
S4 C14 S3 118.4(5) . . ?
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
Fe1 O1 1.941(4) . ?
Fe1 N1 2.027(6) 3 ?
Fe1 S4 2.312(3) . ?
Fe1 S2 2.314(3) . ?
Fe2 O1 1.904(9) . ?
Fe2 N2 2.030(6) 2 ?
Fe2 N2 2.030(6) . ?
Fe2 N2 2.030(6) 3 ?
S1 C7 1.703(9) . ?
S1 C5 1.718(8) . ?
S2 C7 1.720(8) . ?
S3 C14 1.735(8) . ?
S3 C12 1.749(8) . ?
S4 C14 1.704(8) . ?
O1 Fe1 1.941(4) 2 ?
O1 Fe1 1.941(4) 3 ?
N1 C7 1.336(9) . ?
N1 C6 1.398(9) . ?
N1 Fe1 2.027(6) 2 ?
N2 C14 1.309(9) . ?
N2 C13 1.412(9) . ?
C1 C2 1.372(11) . ?
C1 C6 1.390(11) . ?
C2 C3 1.378(12) . ?
C3 C4 1.379(12) . ?
C4 C5 1.381(11) . ?
C5 C6 1.391(11) . ?
C8 C9 1.361(11) . ?
C8 C13 1.367(11) . ?
C9 C10 1.381(12) . ?
C10 C11 1.361(12) . ?
C11 C12 1.381(11) . ?
C12 C13 1.390(11) . ?
