#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/75/7027586.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_7027586
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            'C16.5 H9 Cl Co F4 I2 N2 S2'
_chemical_formula_weight         723.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.988(2)
_cell_length_b                   16.777(3)
_cell_length_c                   23.539(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      2.90
_cell_volume                     2350.5(9)
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4546
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        8.02
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.685
_exptl_absorpt_correction_T_max  0.4271
_exptl_absorpt_correction_T_min  0.3423
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_description       'platy prisms'
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_obs          0.0559
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0815P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1697
_refine_ls_wR_factor_obs         0.1354
_reflns_number_observed          2906
_reflns_number_total             4123
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904453asup1.cif
_cod_data_source_block           NL9901
_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^)+(0.0815P)^2^+0.0000P] 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^)+(0.0815P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2350.6(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C16.50 H9 N2 F4 S2 Cl I2 Co'
_cod_database_code               7027586
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co Co 0.3220(2) 0.28460(7) 0.05106(5) 0.0381(3) Uani 1 d .
I1 I 0.50192(13) 0.20175(4) 0.13641(3) 0.0585(2) Uani 1 d .
I2 I 0.56607(13) 0.35246(5) -0.01840(3) 0.0592(2) Uani 1 d .
N1 N 0.1365(13) 0.3696(4) 0.0861(3) 0.040(2) Uani 1 d .
C2 C 0.0096(18) 0.3502(6) 0.1287(4) 0.049(2) Uani 1 d .
H2A H 0.0114(18) 0.2977(6) 0.1415(4) 0.059 Uiso 1 calc R
C3 C -0.1204(17) 0.4043(6) 0.1535(4) 0.046(2) Uani 1 d .
H3A H -0.2063(17) 0.3884(6) 0.1821(4) 0.056 Uiso 1 calc R
C4 C -0.1232(16) 0.4812(6) 0.1360(3) 0.045(2) Uani 1 d .
C5 C 0.0003(20) 0.5035(6) 0.0913(4) 0.054(2) Uani 1 d .
H5A H -0.0026(20) 0.5557(6) 0.0779(4) 0.065 Uiso 1 calc R
C6 C 0.1254(17) 0.4464(6) 0.0678(4) 0.047(2) Uani 1 d .
H6A H 0.2065(17) 0.4608(6) 0.0379(4) 0.056 Uiso 1 calc R
S7 S -0.2840(6) 0.5574(2) 0.16429(11) 0.0693(9) Uani 1 d .
C8 C -0.3011(18) 0.5222(6) 0.2350(3) 0.047(2) Uani 1 d .
C9 C -0.1326(18) 0.5390(6) 0.2772(4) 0.048(2) Uani 1 d .
F9 F 0.0536(13) 0.5762(5) 0.2667(4) 0.084(2) Uani 1 d .
C10 C -0.1537(18) 0.5189(6) 0.3339(4) 0.049(2) Uani 1 d .
F10 F 0.0102(14) 0.5376(5) 0.3740(3) 0.081(2) Uani 1 d .
C11 C -0.3439(17) 0.4816(6) 0.3492(4) 0.045(2) Uani 1 d .
C12 C -0.5104(17) 0.4631(7) 0.3049(5) 0.054(2) Uani 1 d .
F12 F -0.6984(13) 0.4282(6) 0.3173(4) 0.089(2) Uani 1 d .
C13 C -0.4871(19) 0.4843(7) 0.2496(4) 0.054(2) Uani 1 d .
F13 F -0.6537(14) 0.4642(6) 0.2090(3) 0.094(3) Uani 1 d .
S14 S -0.3982(6) 0.4670(2) 0.41996(12) 0.0818(12) Uani 1 d .
C15 C -0.1924(17) 0.4004(6) 0.4492(4) 0.045(2) Uani 1 d .
C16 C -0.0340(20) 0.3616(7) 0.4206(4) 0.056(3) Uani 1 d .
H16A H -0.0286(20) 0.3707(7) 0.3818(4) 0.068 Uiso 1 calc R
C17 C 0.1148(19) 0.3097(6) 0.4494(4) 0.052(2) Uani 1 d .
H17A H 0.2233(19) 0.2854(6) 0.4298(4) 0.062 Uiso 1 calc R
N18 N 0.1090(13) 0.2927(5) 0.5051(3) 0.042(2) Uani 1 d .
C19 C -0.0466(19) 0.3305(6) 0.5321(4) 0.052(2) Uani 1 d .
H19A H -0.0512(19) 0.3202(6) 0.5707(4) 0.062 Uiso 1 calc R
C20 C -0.1956(19) 0.3822(6) 0.5064(4) 0.053(3) Uani 1 d .
H20A H -0.3015(19) 0.4058(6) 0.5271(4) 0.064 Uiso 1 calc R
C30 C 0.2547(56) 0.7144(16) 0.1943(16) 0.090(9) Uani 0.50 d P
H30A H 0.2958(56) 0.6719(16) 0.2214(16) 0.108 Uiso 0.50 calc PR
H30B H 0.1950(56) 0.6897(16) 0.1586(16) 0.108 Uiso 0.50 calc PR
Cl1 Cl 0.0461(16) 0.7688(6) 0.2191(3) 0.097(2) Uani 0.50 d P
Cl2 Cl 0.4782(19) 0.7617(6) 0.1836(6) 0.120(3) Uani 0.50 d P
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'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 '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
N1 Co N18 108.8(3) . 4_565
N1 Co I2 108.7(2) . .
N18 Co I2 108.0(2) 4_565 .
N1 Co I1 105.2(2) . .
N18 Co I1 104.7(2) 4_565 .
I2 Co I1 121.01(6) . .
C6 N1 C2 116.7(8) . .
C6 N1 Co 123.1(6) . .
C2 N1 Co 120.2(6) . .
N1 C2 C3 123.0(9) . .
C4 C3 C2 119.4(9) . .
C3 C4 C5 119.5(9) . .
C3 C4 S7 124.2(8) . .
C5 C4 S7 116.3(8) . .
C6 C5 C4 118.2(9) . .
N1 C6 C5 123.1(9) . .
C4 S7 C8 101.6(4) . .
C13 C8 C9 118.2(8) . .
C13 C8 S7 121.6(8) . .
C9 C8 S7 119.9(8) . .
F9 C9 C8 122.0(9) . .
F9 C9 C10 117.4(10) . .
C8 C9 C10 120.6(10) . .
F10 C10 C11 119.4(9) . .
F10 C10 C9 119.1(10) . .
C11 C10 C9 121.5(9) . .
C10 C11 C12 116.7(8) . .
C10 C11 S14 123.8(8) . .
C12 C11 S14 119.2(8) . .
F12 C12 C13 120.0(10) . .
F12 C12 C11 119.2(10) . .
C13 C12 C11 120.8(10) . .
F13 C13 C8 120.1(10) . .
F13 C13 C12 117.7(11) . .
C8 C13 C12 122.2(10) . .
C15 S14 C11 105.5(4) . .
C20 C15 C16 116.9(9) . .
C20 C15 S14 116.1(7) . .
C16 C15 S14 126.9(7) . .
C17 C16 C15 120.1(8) . .
N18 C17 C16 122.1(9) . .
C19 N18 C17 117.0(8) . .
C19 N18 Co 118.3(6) . 4_566
C17 N18 Co 124.7(6) . 4_566
C20 C19 N18 123.7(8) . .
C19 C20 C15 120.2(8) . .
Cl2 C30 Cl1 116.5(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co N1 2.037(7) .
Co N18 2.044(8) 4_565
Co I2 2.5747(13) .
Co I1 2.5796(14) .
N1 C6 1.357(12) .
N1 C2 1.362(12) .
C2 C3 1.368(14) .
C3 C4 1.354(14) .
C4 C5 1.402(14) .
C4 S7 1.774(9) .
C5 C6 1.370(14) .
S7 C8 1.779(8) .
C8 C13 1.36(2) .
C8 C9 1.366(14) .
C9 F9 1.325(12) .
C9 C10 1.395(13) .
C10 F10 1.323(12) .
C10 C11 1.381(15) .
C11 C12 1.396(15) .
C11 S14 1.750(8) .
C12 F12 1.329(13) .
C12 C13 1.373(15) .
C13 F13 1.346(12) .
S14 C15 1.747(10) .
C15 C20 1.384(12) .
C15 C16 1.385(13) .
C16 C17 1.372(14) .
C17 N18 1.345(11) .
N18 C19 1.342(12) .
N18 Co 2.044(8) 4_566
C19 C20 1.339(14) .
C30 Cl2 1.60(3) .
C30 Cl1 1.70(3) .
