#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/75/7027589.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027589
loop_
_publ_author_name
'Goodgame, David M. L.'
'Grachvogel, David A.'
'Holland, Stephanie'
'Long, Nicholas J.'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 Diversity of chain, interwoven and network structures formed by metal
 complexes with
 2,3,5,6-tetrafluoro-1,4-bis(4-pyridyl-sulfenyl)benzene †
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3473
_journal_paper_doi               10.1039/a904453a
_journal_year                    1999
_chemical_formula_sum            'C25 H14 Cd Cl2 F6 N5 O6 S3'
_chemical_formula_weight         873.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.633(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.714(3)
_cell_length_b                   8.2439(13)
_cell_length_c                   28.736(3)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      3.08
_cell_volume                     6756.7(15)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5441
_diffrn_reflns_theta_max         62.01
_diffrn_reflns_theta_min         3.10
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.096
_exptl_absorpt_correction_T_max  0.2925
_exptl_absorpt_correction_T_min  0.0958
_exptl_absorpt_correction_type   ellipsoidal
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             3448
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5323
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_obs          0.0521
_refine_ls_shift/esd_max         -0.013
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0677P)²+8.6492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1406
_refine_ls_wR_factor_obs         0.1240
_reflns_number_observed          3967
_reflns_number_total             5323
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904453asup1.cif
_cod_data_source_block           NL9811
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+8.6492P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+8.6492P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C25 H14 N5 O6 Cl2 F6 S3 Cd'
_cod_database_code               7027589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cd Cd 0.665163(15) 0.22467(6) 0.61435(2) 0.0496(2) Uani 1 d . .
N1 N 0.6083(2) 0.4269(7) 0.6121(2) 0.0548(13) Uani 1 d . .
C2 C 0.5698(3) 0.4157(9) 0.6336(3) 0.060(2) Uani 1 d . .
H2A H 0.5678(3) 0.3306(9) 0.6545(3) 0.073 Uiso 1 calc R .
C3 C 0.5325(2) 0.5236(10) 0.6266(3) 0.062(2) Uani 1 d . .
H3A H 0.5066(2) 0.5125(10) 0.6431(3) 0.075 Uiso 1 calc R .
C4 C 0.5348(2) 0.6476(8) 0.5948(3) 0.0535(15) Uani 1 d . .
C5 C 0.5748(2) 0.6626(9) 0.5728(3) 0.059(2) Uani 1 d . .
H5A H 0.5779(2) 0.7472(9) 0.5520(3) 0.070 Uiso 1 calc R .
C6 C 0.6102(2) 0.5492(9) 0.5823(3) 0.059(2) Uani 1 d . .
H6A H 0.6369(2) 0.5594(9) 0.5670(3) 0.071 Uiso 1 calc R .
S7 S 0.48641(7) 0.7777(3) 0.58714(8) 0.0785(6) Uani 1 d . .
C8 C 0.4970(2) 0.8999(9) 0.5394(3) 0.059(2) Uani 1 d . .
F9 F 0.4902(2) 0.6785(6) 0.4871(2) 0.0879(15) Uani 1 d . .
C9 C 0.4951(2) 0.8370(9) 0.4935(3) 0.062(2) Uani 1 d . .
F10 F 0.5031(2) 1.1320(6) 0.5865(2) 0.0772(12) Uani 1 d . .
C10 C 0.5013(2) 1.0639(9) 0.5437(3) 0.057(2) Uani 1 d . .
N11 N 0.7231(2) 0.0658(8) 0.5876(2) 0.0591(14) Uani 1 d . .
C12 C 0.7288(3) -0.0901(11) 0.5982(4) 0.083(3) Uani 1 d . .
H12A H 0.7092(3) -0.1380(11) 0.6178(4) 0.100 Uiso 1 calc R .
C13 C 0.7629(4) -0.1832(12) 0.5813(4) 0.092(3) Uani 1 d . .
H13A H 0.7657(4) -0.2925(12) 0.5891(4) 0.111 Uiso 1 calc R .
C14 C 0.7925(3) -0.1143(11) 0.5530(3) 0.068(2) Uani 1 d . .
C15 C 0.7862(3) 0.0445(11) 0.5415(3) 0.076(2) Uani 1 d . .
H15A H 0.8055(3) 0.0948(11) 0.5219(3) 0.091 Uiso 1 calc R .
C16 C 0.7515(3) 0.1289(10) 0.5589(3) 0.075(2) Uani 1 d . .
H16A H 0.7473(3) 0.2371(10) 0.5503(3) 0.090 Uiso 1 calc R .
S17 S 0.83603(9) -0.2279(4) 0.52800(8) 0.0916(8) Uani 1 d . .
C18 C 0.6379(3) 0.1692(11) 0.9217(3) 0.070(2) Uani 1 d . .
F19 F 0.6847(2) -0.0600(8) 0.9399(2) 0.092(2) Uani 1 d . .
C19 C 0.6505(2) 0.0125(10) 0.9120(3) 0.063(2) Uani 1 d . .
F20 F 0.6429(3) -0.2238(8) 0.8686(2) 0.111(2) Uani 1 d . .
C20 C 0.6287(3) -0.0714(11) 0.8748(3) 0.073(2) Uani 1 d . .
N21 N 0.6376(2) 0.0834(8) 0.6749(2) 0.0563(13) Uani 1 d . .
C21 C 0.5938(3) -0.0049(13) 0.8451(3) 0.076(2) Uani 1 d . .
F22 F 0.5469(2) 0.2281(12) 0.8259(3) 0.136(3) Uani 1 d . .
C22 C 0.5812(3) 0.1540(14) 0.8544(3) 0.081(3) Uani 1 d . .
F23 F 0.5886(3) 0.3912(9) 0.8990(3) 0.126(2) Uani 1 d . .
C23 C 0.6028(3) 0.2393(11) 0.8917(3) 0.077(2) Uani 1 d . .
C24 C 0.5947(3) -0.0333(11) 0.7503(3) 0.068(2) Uani 1 d . .
C25 C 0.5753(3) -0.0599(11) 0.7055(3) 0.072(2) Uani 1 d . .
H25A H 0.5472(3) -0.1162(11) 0.6997(3) 0.086 Uiso 1 calc R .
C26 C 0.5972(3) -0.0035(10) 0.6688(3) 0.062(2) Uani 1 d . .
H26A H 0.5839(3) -0.0258(10) 0.6385(3) 0.075 Uiso 1 calc R .
S27 S 0.56587(10) -0.1110(4) 0.79672(8) 0.1084(11) Uani 1 d . .
C29 C 0.6562(3) 0.1052(12) 0.7187(3) 0.073(2) Uani 1 d . .
H29A H 0.6846(3) 0.1603(12) 0.7239(3) 0.088 Uiso 1 calc R .
C30 C 0.6362(3) 0.0512(13) 0.7575(3) 0.078(2) Uani 1 d . .
H30A H 0.6504(3) 0.0716(13) 0.7877(3) 0.094 Uiso 1 calc R .
O40 O 0.6451(2) 0.2455(8) 0.5285(2) 0.076(2) Uani 1 d . .
N40 N 0.6195(2) 0.1180(10) 0.5268(2) 0.071(2) Uani 1 d . .
O41 O 0.6127(2) 0.0545(8) 0.5650(2) 0.077(2) Uani 1 d . .
O42 O 0.6029(2) 0.0564(13) 0.4902(2) 0.118(3) Uani 1 d . .
N50 N 0.7388(2) 0.4366(9) 0.6493(3) 0.071(2) Uani 1 d . .
O50 O 0.7180(2) 0.4571(7) 0.6094(2) 0.0694(14) Uani 1 d . .
O51 O 0.7258(2) 0.3225(9) 0.6739(2) 0.088(2) Uani 1 d . .
O52 O 0.7715(3) 0.5241(11) 0.6640(3) 0.115(3) Uani 1 d . .
C50 C 0.6946(9) 0.6178(33) 0.7622(11) 0.222(13) Uani 1 d . .
Cl51 Cl 0.7064(7) 0.4447(23) 0.8001(7) 0.239(9) Uani 0.50 d PU 1
Cl52 Cl 0.6640(7) 0.6309(23) 0.7104(5) 0.219(10) Uani 0.50 d PU 2
Cl53 Cl 0.6373(10) 0.5548(33) 0.7375(9) 0.306(13) Uani 0.50 d PU 1
Cl54 Cl 0.6714(11) 0.4700(36) 0.7944(10) 0.301(10) Uani 0.50 d PU 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
N21 Cd N11 106.7(2) . .
N21 Cd N1 94.7(2) . .
N11 Cd N1 157.4(2) . .
N21 Cd O41 84.5(2) . .
N11 Cd O41 84.2(2) . .
N1 Cd O41 90.7(2) . .
N21 Cd O51 85.3(2) . .
N11 Cd O51 86.4(2) . .
N1 Cd O51 103.0(2) . .
O41 Cd O51 163.5(2) . .
N21 Cd O50 134.8(2) . .
N11 Cd O50 87.1(2) . .
N1 Cd O50 82.9(2) . .
O41 Cd O50 140.4(2) . .
O51 Cd O50 52.1(2) . .
N21 Cd O40 136.5(2) . .
N11 Cd O40 78.5(2) . .
N1 Cd O40 80.9(2) . .
O41 Cd O40 52.6(2) . .
O51 Cd O40 138.0(2) . .
O50 Cd O40 87.8(2) . .
C6 N1 C2 116.8(6) . .
C6 N1 Cd 118.7(4) . .
C2 N1 Cd 123.7(5) . .
N1 C2 C3 123.9(7) . .
C4 C3 C2 118.2(6) . .
C5 C4 C3 118.6(6) . .
C5 C4 S7 125.4(6) . .
C3 C4 S7 116.0(5) . .
C4 C5 C6 118.7(6) . .
N1 C6 C5 123.8(6) . .
C4 S7 C8 104.1(3) . .
C10 C8 C9 116.2(7) . .
C10 C8 S7 121.5(6) . .
C9 C8 S7 121.8(6) . .
F9 C9 C10 120.0(8) . 5_676
F9 C9 C8 118.9(8) . .
C10 C9 C8 121.0(7) 5_676 .
F10 C10 C9 118.0(7) . 5_676
F10 C10 C8 119.2(7) . .
C9 C10 C8 122.8(7) 5_676 .
C12 N11 C16 116.9(7) . .
C12 N11 Cd 123.1(5) . .
C16 N11 Cd 120.0(5) . .
N11 C12 C13 122.3(7) . .
C14 C13 C12 119.7(8) . .
C15 C14 C13 118.2(7) . .
C15 C14 S17 119.2(6) . .
C13 C14 S17 122.4(7) . .
C14 C15 C16 119.1(7) . .
N11 C16 C15 123.9(8) . .
C18 S17 C14 99.9(3) 4_646 .
C23 C18 C19 117.3(8) . .
C23 C18 S17 121.4(8) . 4_656
C19 C18 S17 121.3(7) . 4_656
F19 C19 C20 118.9(8) . .
F19 C19 C18 119.4(8) . .
C20 C19 C18 121.7(8) . .
F20 C20 C21 120.7(9) . .
F20 C20 C19 117.4(9) . .
C21 C20 C19 121.9(9) . .
C29 N21 C26 116.1(6) . .
C29 N21 Cd 120.8(5) . .
C26 N21 Cd 122.2(5) . .
C20 C21 C22 116.6(9) . .
C20 C21 S27 122.3(9) . .
C22 C21 S27 121.0(8) . .
F22 C22 C23 118.4(10) . .
F22 C22 C21 119.7(10) . .
C23 C22 C21 121.9(9) . .
F23 C23 C22 118.9(9) . .
F23 C23 C18 120.6(9) . .
C22 C23 C18 120.5(9) . .
C25 C24 C30 118.4(7) . .
C25 C24 S27 118.6(6) . .
C30 C24 S27 122.9(6) . .
C24 C25 C26 119.9(7) . .
N21 C26 C25 122.9(7) . .
C21 S27 C24 101.9(4) . .
N21 C29 C30 124.2(7) . .
C24 C30 C29 118.4(8) . .
N40 O40 Cd 92.7(4) . .
O42 N40 O41 119.9(9) . .
O42 N40 O40 122.8(8) . .
O41 N40 O40 117.3(7) . .
N40 O41 Cd 97.1(5) . .
O52 N50 O50 120.5(7) . .
O52 N50 O51 120.8(8) . .
O50 N50 O51 118.6(7) . .
N50 O50 Cd 94.2(4) . .
N50 O51 Cd 95.0(5) . .
Cl52 C50 Cl54 109.6(18) . .
Cl53 C50 Cl51 96.3(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd N21 2.309(6) .
Cd N11 2.317(6) .
Cd N1 2.329(5) .
Cd O41 2.399(6) .
Cd O51 2.434(6) .
Cd O50 2.459(5) .
Cd O40 2.474(6) .
N1 C6 1.328(9) .
N1 C2 1.328(9) .
C2 C3 1.391(10) .
C3 C4 1.379(10) .
C4 C5 1.378(10) .
C4 S7 1.749(6) .
C5 C6 1.385(10) .
S7 C8 1.756(8) .
C8 C10 1.361(11) .
C8 C9 1.413(11) .
F9 C9 1.325(9) .
C9 C10 1.358(11) 5_676
F10 C10 1.348(9) .
C10 C9 1.358(11) 5_676
N11 C12 1.327(11) .
N11 C16 1.331(10) .
C12 C13 1.375(12) .
C13 C14 1.367(11) .
C14 C15 1.357(12) .
C14 S17 1.779(8) .
C15 C16 1.358(12) .
S17 C18 1.767(9) 4_646
C18 C23 1.376(13) .
C18 C19 1.378(12) .
C18 S17 1.767(9) 4_656
F19 C19 1.334(9) .
C19 C20 1.363(12) .
F20 C20 1.341(11) .
C20 C21 1.354(13) .
N21 C29 1.323(10) .
N21 C26 1.356(9) .
C21 C22 1.394(15) .
C21 S27 1.756(9) .
F22 C22 1.351(11) .
C22 C23 1.369(14) .
F23 C23 1.341(11) .
C24 C25 1.362(11) .
C24 C30 1.374(11) .
C24 S27 1.768(8) .
C25 C26 1.369(11) .
C29 C30 1.385(11) .
O40 N40 1.280(10) .
N40 O42 1.215(9) .
N40 O41 1.250(9) .
N50 O52 1.220(9) .
N50 O50 1.242(9) .
N50 O51 1.259(9) .
C50 Cl52 1.64(3) .
C50 Cl54 1.71(4) .
C50 Cl53 1.79(4) .
C50 Cl51 1.80(4) .
