#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/75/7027587.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_7027587
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            'C38 H28 F8 Mn N6 O2 S6'
_chemical_formula_weight         999.96
_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                 101.445(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.1019(9)
_cell_length_b                   7.7834(8)
_cell_length_c                   18.025(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.60
_cell_measurement_theta_min      10.99
_cell_volume                     2076.6(4)
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3210
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.99
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.114
_exptl_absorpt_correction_T_max  0.3144
_exptl_absorpt_correction_T_min  0.1312
_exptl_absorpt_correction_type   ellipsoidal
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       plates
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0004(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   1.075
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3079
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.155
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_obs          0.0697
_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)+(0.1091P)²+0.2734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1966
_refine_ls_wR_factor_obs         0.1708
_reflns_number_observed          2104
_reflns_number_total             3079
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904453asup1.cif
_cod_data_source_block           NL9810
_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^)+(0.1091P)^2^+0.2734P] 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^)+(0.1091P)^2^+0.2734P] 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      P2(1)/c
_cod_original_formula_sum        'C38 H28 N6 O2 F8 S6 Mn'
_cod_database_code               7027587
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
_atom_site_disorder_group
Mn Mn 0.5000 0.0000 0.0000 0.0425(4) Uani 1 d S .
N1 N 0.6432(3) 0.0261(7) -0.0270(3) 0.0456(12) Uani 1 d . .
C2 C 0.6519(4) 0.0811(10) -0.0943(3) 0.0498(15) Uani 1 d . .
H2A H 0.5999(4) 0.1179(10) -0.1272(3) 0.060 Uiso 1 calc R .
C3 C 0.7318(4) 0.0883(10) -0.1197(3) 0.0482(15) Uani 1 d . .
H3A H 0.7335(4) 0.1290(10) -0.1679(3) 0.058 Uiso 1 calc R .
C4 C 0.8107(4) 0.0326(8) -0.0711(3) 0.0429(14) Uani 1 d . .
C5 C 0.8036(4) -0.0257(9) -0.0001(3) 0.0461(14) Uani 1 d . .
H5A H 0.8547(4) -0.0632(9) 0.0337(3) 0.055 Uiso 1 calc R .
C6 C 0.7209(4) -0.0279(9) 0.0201(3) 0.0476(15) Uani 1 d . .
H6A H 0.7173(4) -0.0679(9) 0.0681(3) 0.057 Uiso 1 calc R .
S7 S 0.91882(11) 0.0365(4) -0.09237(9) 0.0768(8) Uani 1 d . .
C8 C 0.8990(4) 0.0523(10) -0.1921(3) 0.051(2) Uani 1 d . .
C9 C 0.8969(4) 0.2092(11) -0.2280(4) 0.056(2) Uani 1 d . .
F9 F 0.8980(4) 0.3549(7) -0.1888(3) 0.0804(14) Uani 1 d . .
C10 C 0.8939(4) 0.2199(9) -0.3046(4) 0.051(2) Uani 1 d . .
F10 F 0.8938(4) 0.3768(6) -0.3355(3) 0.0756(13) Uani 1 d . .
C11 C 0.8948(4) 0.0748(9) -0.3491(3) 0.0460(14) Uani 1 d . .
C12 C 0.8937(4) -0.0822(10) -0.3126(4) 0.0510(15) Uani 1 d . .
F12 F 0.8937(4) -0.2279(6) -0.3521(3) 0.0802(14) Uani 1 d . .
C13 C 0.8955(4) -0.0917(10) -0.2366(4) 0.056(2) Uani 1 d . .
F13 F 0.8967(4) -0.2490(7) -0.2051(3) 0.0801(14) Uani 1 d . .
S14 S 0.90599(12) 0.0899(3) -0.44412(9) 0.0648(6) Uani 1 d . .
C15 C 0.7983(4) 0.0244(9) -0.4930(3) 0.0463(14) Uani 1 d . .
C16 C 0.7897(5) -0.0487(9) -0.5630(4) 0.058(2) Uani 1 d . .
H16A H 0.8402(5) -0.0652(9) -0.5845(4) 0.069 Uiso 1 calc R .
C17 C 0.7055(7) -0.0977(10) -0.6014(4) 0.069(2) Uani 1 d . .
H17A H 0.7009(7) -0.1486(10) -0.6486(4) 0.083 Uiso 1 calc R .
N18 N 0.6289(5) -0.0761(9) -0.5744(3) 0.066(2) Uani 1 d . .
C19 C 0.6370(5) -0.0020(11) -0.5073(4) 0.059(2) Uani 1 d . .
H19A H 0.5852(5) 0.0141(11) -0.4874(4) 0.071 Uiso 1 calc R .
C20 C 0.7204(5) 0.0538(10) -0.4646(4) 0.053(2) Uani 1 d . .
H20A H 0.7235(5) 0.1090(10) -0.4184(4) 0.064 Uiso 1 calc R .
N21 N 0.4492(4) 0.1910(8) -0.0838(3) 0.0549(14) Uani 1 d . .
C22 C 0.4014(5) 0.2532(9) -0.1345(4) 0.0501(15) Uani 1 d . .
S23 S 0.3312(2) 0.3345(3) -0.20609(11) 0.0827(7) Uani 1 d . .
O30 O 0.5211(4) 0.2011(7) 0.0920(3) 0.0592(12) Uani 1 d D .
H30A H 0.4816(52) 0.2848(90) 0.0891(51) 0.083(30) Uiso 1 d D .
C31 C 0.5901(9) 0.2063(22) 0.1589(7) 0.065(4) Uani 0.65 d PD 1
H31A H 0.6143(9) 0.3218(22) 0.1669(7) 0.078 Uiso 0.65 calc PR 1
H31B H 0.6391(9) 0.1295(22) 0.1536(7) 0.078 Uiso 0.65 calc PR 1
C32 C 0.5510(11) 0.1536(23) 0.2232(8) 0.083(4) Uani 0.65 d PD 1
H32A H 0.5968(11) 0.1566(23) 0.2685(8) 0.124 Uiso 0.65 calc PR 1
H32B H 0.5277(11) 0.0390(23) 0.2150(8) 0.124 Uiso 0.65 calc PR 1
H32C H 0.5030(11) 0.2307(23) 0.2283(8) 0.124 Uiso 0.65 calc PR 1
C31' C 0.5489(17) 0.1852(41) 0.1729(7) 0.063(7) Uani 0.35 d PD 2
H31C H 0.5174(17) 0.0880(41) 0.1893(7) 0.075 Uiso 0.35 calc PR 2
H31D H 0.5294(17) 0.2872(41) 0.1960(7) 0.075 Uiso 0.35 calc PR 2
C32' C 0.6466(15) 0.1623(33) 0.2020(12) 0.072(7) Uani 0.35 d PD 2
H32D H 0.6578(15) 0.1531(33) 0.2562(12) 0.108 Uiso 0.35 calc PR 2
H32E H 0.6787(15) 0.2594(33) 0.1878(12) 0.108 Uiso 0.35 calc PR 2
H32F H 0.6668(15) 0.0596(33) 0.1810(12) 0.108 Uiso 0.35 calc PR 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'
Mn Mn -0.5299 2.8052 '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 Mn N21 180.0 . 3_655
N21 Mn O30 90.9(2) . .
N21 Mn O30 89.1(2) 3_655 .
N21 Mn O30 89.1(2) . 3_655
N21 Mn O30 90.9(2) 3_655 3_655
O30 Mn O30 180.0 . 3_655
N21 Mn N1 89.4(2) . 3_655
N21 Mn N1 90.6(2) 3_655 3_655
O30 Mn N1 84.7(2) . 3_655
O30 Mn N1 95.3(2) 3_655 3_655
N21 Mn N1 90.6(2) . .
N21 Mn N1 89.4(2) 3_655 .
O30 Mn N1 95.3(2) . .
O30 Mn N1 84.7(2) 3_655 .
N1 Mn N1 180.0 3_655 .
C2 N1 C6 116.2(5) . .
C2 N1 Mn 119.3(4) . .
C6 N1 Mn 124.3(4) . .
N1 C2 C3 125.0(6) . .
C2 C3 C4 118.3(5) . .
C5 C4 C3 117.9(5) . .
C5 C4 S7 117.1(4) . .
C3 C4 S7 124.9(5) . .
C6 C5 C4 119.6(5) . .
C5 C6 N1 123.0(5) . .
C4 S7 C8 104.3(3) . .
C13 C8 C9 117.0(6) . .
C13 C8 S7 121.1(6) . .
C9 C8 S7 121.5(5) . .
F9 C9 C10 118.4(7) . .
F9 C9 C8 120.4(6) . .
C10 C9 C8 121.2(7) . .
F10 C10 C9 117.9(7) . .
F10 C10 C11 120.1(6) . .
C9 C10 C11 121.9(7) . .
C10 C11 C12 116.2(6) . .
C10 C11 S14 121.5(5) . .
C12 C11 S14 122.1(5) . .
F12 C12 C13 119.0(7) . .
F12 C12 C11 119.5(6) . .
C13 C12 C11 121.4(7) . .
F13 C13 C12 117.8(7) . .
F13 C13 C8 120.0(6) . .
C12 C13 C8 122.2(7) . .
C11 S14 C15 102.2(3) . .
C16 C15 C20 118.5(6) . .
C16 C15 S14 119.4(5) . .
C20 C15 S14 122.1(5) . .
C15 C16 C17 119.2(7) . .
N18 C17 C16 123.8(7) . .
C19 N18 C17 117.0(7) . .
N18 C19 C20 122.9(7) . .
C15 C20 C19 118.6(6) . .
C22 N21 Mn 158.0(6) . .
N21 C22 S23 177.7(7) . .
C31 O30 Mn 127.8(7) . .
C31' O30 Mn 130.9(13) . .
O30 C31 C32 108.6(11) . .
O30 C31' C32' 116.1(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn N21 2.149(6) .
Mn N21 2.149(6) 3_655
Mn O30 2.256(5) .
Mn O30 2.256(5) 3_655
Mn N1 2.318(5) 3_655
Mn N1 2.318(5) .
N1 C2 1.318(8) .
N1 C6 1.371(8) .
C2 C3 1.374(9) .
C3 C4 1.400(8) .
C4 C5 1.381(8) .
C4 S7 1.750(6) .
C5 C6 1.368(9) .
S7 C8 1.767(6) .
C8 C13 1.372(11) .
C8 C9 1.380(11) .
C9 F9 1.335(9) .
C9 C10 1.375(9) .
C10 F10 1.342(8) .
C10 C11 1.386(10) .
C11 C12 1.390(10) .
C11 S14 1.759(6) .
C12 F12 1.339(8) .
C12 C13 1.367(9) .
C13 F13 1.348(9) .
S14 C15 1.765(6) .
C15 C16 1.366(9) .
C15 C20 1.391(9) .
C16 C17 1.375(12) .
C17 N18 1.350(12) .
N18 C19 1.324(10) .
C19 C20 1.409(10) .
N21 C22 1.152(9) .
C22 S23 1.628(6) .
O30 C31 1.429(11) .
O30 C31' 1.440(12) .
C31 C32 1.46(2) .
C31' C32' 1.48(2) .
