#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302450.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_4302450
loop_
_publ_author_name
'Priyabrata Banerjee'
'Stephen Sproules'
'Thomas Weyhermüller'
'Serena DeBeer George'
'Karl Wieghardt'
_publ_section_title
;
Electronic Structure of the [Tris(dithiolene)chromium]z (z= 0, 1-, 2-,
3-) Electron Transfer Series and Their Manganese(IV) Analogues. An X-ray
Absorption Spectroscopic and Density Functional Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5829
_journal_page_last               5847
_journal_paper_doi               10.1021/ic900154v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '2 (C24 H20 P), (C12 Mn N6 S6)'
_chemical_formula_sum            'C60 H40 Mn N6 P2 S6'
_chemical_formula_weight         1154.22
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.923(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.057(3)
_cell_length_b                   13.4050(12)
_cell_length_c                   19.675(2)
_cell_measurement_temperature    100(2)
_cell_volume                     5675.0(10)
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_collection       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method
'2437 images at 0.5 stepwise rotation in omega and phi, 20 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            77606
_diffrn_reflns_theta_full        33.11
_diffrn_reflns_theta_max         33.11
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.9365
_exptl_absorpt_correction_T_min  0.8513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2008/1'
_exptl_crystal_colour            'drak green'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         10774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0401
_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)+(0.0533P)²+4.1485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                8256
_reflns_number_total             10774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900154v_si_002_3.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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_database_code               4302450
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_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
Mn1 Mn 0.0000 0.70348(2) 0.2500 0.01946(6) Uani 1 2 d S . .
S1 S 0.073572(15) 0.82853(3) 0.33276(2) 0.02595(8) Uani 1 1 d . . .
C2 C 0.03075(6) 0.93853(9) 0.28583(8) 0.0227(2) Uani 1 1 d . . .
C5 C 0.06429(8) 1.03000(11) 0.32688(10) 0.0342(3) Uani 1 1 d . . .
N6 N 0.09153(9) 1.10269(12) 0.36143(11) 0.0552(5) Uani 1 1 d . . .
S11 S 0.007421(17) 0.69152(3) 0.13870(2) 0.02670(8) Uani 1 1 d . . .
C12 C 0.07702(6) 0.62679(10) 0.19046(9) 0.0245(3) Uani 1 1 d . . .
C13 C 0.10961(6) 0.58724(10) 0.27304(9) 0.0238(3) Uani 1 1 d . . .
S14 S 0.083013(16) 0.59299(2) 0.33255(2) 0.02341(7) Uani 1 1 d . . .
C15 C 0.09854(7) 0.61822(12) 0.14131(10) 0.0313(3) Uani 1 1 d . . .
N16 N 0.11414(7) 0.61323(13) 0.09965(10) 0.0431(4) Uani 1 1 d . . .
C17 C 0.16704(7) 0.53481(11) 0.31380(11) 0.0306(3) Uani 1 1 d . . .
N18 N 0.21305(7) 0.49236(11) 0.34790(12) 0.0433(4) Uani 1 1 d . . .
P20 P 0.328336(16) 0.67575(2) 0.28963(2) 0.01952(7) Uani 1 1 d . . .
C21 C 0.27173(6) 0.65602(10) 0.17232(8) 0.0213(2) Uani 1 1 d . . .
C22 C 0.25072(7) 0.55991(10) 0.13831(9) 0.0277(3) Uani 1 1 d . . .
H22 H 0.2674 0.5040 0.1770 0.033 Uiso 1 1 calc R . .
C23 C 0.20505(7) 0.54680(12) 0.04699(10) 0.0337(3) Uani 1 1 d . . .
H23 H 0.1905 0.4817 0.0233 0.040 Uiso 1 1 calc R . .
C24 C 0.18083(7) 0.62869(12) -0.00933(9) 0.0307(3) Uani 1 1 d . . .
H24 H 0.1499 0.6192 -0.0715 0.037 Uiso 1 1 calc R . .
C25 C 0.20160(7) 0.72474(11) 0.02454(9) 0.0271(3) Uani 1 1 d . . .
H25 H 0.1846 0.7805 -0.0144 0.033 Uiso 1 1 calc R . .
C26 C 0.24724(6) 0.73876(10) 0.11541(9) 0.0238(2) Uani 1 1 d . . .
H26 H 0.2618 0.8040 0.1388 0.029 Uiso 1 1 calc R . .
C31 C 0.38460(6) 0.76416(10) 0.31009(9) 0.0223(2) Uani 1 1 d . . .
C32 C 0.39772(7) 0.76643(12) 0.25245(10) 0.0287(3) Uani 1 1 d . . .
H32 H 0.3746 0.7260 0.2008 0.034 Uiso 1 1 calc R . .
C33 C 0.44474(7) 0.82798(13) 0.27087(12) 0.0358(3) Uani 1 1 d . . .
H33 H 0.4534 0.8299 0.2315 0.043 Uiso 1 1 calc R . .
C34 C 0.47889(7) 0.88643(12) 0.34649(12) 0.0367(4) Uani 1 1 d . . .
H34 H 0.5113 0.9277 0.3593 0.044 Uiso 1 1 calc R . .
C35 C 0.46575(7) 0.88479(12) 0.40359(11) 0.0347(3) Uani 1 1 d . . .
H35 H 0.4893 0.9252 0.4553 0.042 Uiso 1 1 calc R . .
C36 C 0.41837(7) 0.82440(11) 0.38572(10) 0.0284(3) Uani 1 1 d . . .
H36 H 0.4092 0.8242 0.4245 0.034 Uiso 1 1 calc R . .
C41 C 0.36901(6) 0.56135(10) 0.34650(8) 0.0218(2) Uani 1 1 d . . .
C42 C 0.41913(7) 0.53257(11) 0.35105(9) 0.0257(3) Uani 1 1 d . . .
H42 H 0.4316 0.5734 0.3254 0.031 Uiso 1 1 calc R . .
C43 C 0.45050(7) 0.44374(11) 0.39334(10) 0.0290(3) Uani 1 1 d . . .
H43 H 0.4840 0.4233 0.3957 0.035 Uiso 1 1 calc R . .
C44 C 0.43268(7) 0.38495(11) 0.43206(9) 0.0288(3) Uani 1 1 d . . .
H44 H 0.4546 0.3251 0.4618 0.035 Uiso 1 1 calc R . .
C45 C 0.38300(7) 0.41343(11) 0.42745(10) 0.0290(3) Uani 1 1 d . . .
H45 H 0.3711 0.3729 0.4540 0.035 Uiso 1 1 calc R . .
C46 C 0.35056(7) 0.50132(10) 0.38407(9) 0.0260(3) Uani 1 1 d . . .
H46 H 0.3162 0.5202 0.3801 0.031 Uiso 1 1 calc R . .
C51 C 0.29037(6) 0.72257(10) 0.33014(8) 0.0208(2) Uani 1 1 d . . .
C52 C 0.22929(6) 0.75811(10) 0.26986(8) 0.0221(2) Uani 1 1 d . . .
H52 H 0.2076 0.7552 0.2080 0.027 Uiso 1 1 calc R . .
C53 C 0.20031(7) 0.79776(10) 0.30065(9) 0.0242(3) Uani 1 1 d . . .
H53 H 0.1588 0.8213 0.2598 0.029 Uiso 1 1 calc R . .
C54 C 0.23226(7) 0.80282(10) 0.39132(9) 0.0246(3) Uani 1 1 d . . .
H54 H 0.2126 0.8305 0.4122 0.030 Uiso 1 1 calc R . .
C55 C 0.29312(7) 0.76726(11) 0.45159(9) 0.0257(3) Uani 1 1 d . . .
H55 H 0.3147 0.7709 0.5134 0.031 Uiso 1 1 calc R . .
C56 C 0.32238(6) 0.72648(11) 0.42153(9) 0.0242(3) Uani 1 1 d . . .
H56 H 0.3636 0.7016 0.4626 0.029 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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'
Mn Mn 0.3368 0.7283 '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
S14 Mn1 S14 100.82(2) . 2 ?
S14 Mn1 S1 171.828(15) . 2 ?
S14 Mn1 S1 85.922(14) 2 2 ?
S14 Mn1 S1 85.923(14) . . ?
S14 Mn1 S1 171.829(15) 2 . ?
S1 Mn1 S1 87.76(2) 2 . ?
S14 Mn1 S11 87.658(15) . . ?
S14 Mn1 S11 87.327(15) 2 . ?
S1 Mn1 S11 88.053(15) 2 . ?
S1 Mn1 S11 97.636(16) . . ?
S14 Mn1 S11 87.328(15) . 2 ?
S14 Mn1 S11 87.657(15) 2 2 ?
S1 Mn1 S11 97.638(16) 2 2 ?
S1 Mn1 S11 88.057(15) . 2 ?
S11 Mn1 S11 172.13(2) . 2 ?
C2 S1 Mn1 103.78(5) . . ?
C2 C2 C5 121.40(9) 2 . ?
C2 C2 S1 122.28(4) 2 . ?
C5 C2 S1 116.31(11) . . ?
N6 C5 C2 178.59(17) . . ?
C12 S11 Mn1 103.09(5) . . ?
C13 C12 C15 121.49(13) . . ?
C13 C12 S11 122.21(11) . . ?
C15 C12 S11 116.29(11) . . ?
C12 C13 C17 120.63(14) . . ?
C12 C13 S14 122.30(11) . . ?
C17 C13 S14 117.03(11) . . ?
C13 S14 Mn1 103.13(5) . . ?
N16 C15 C12 177.71(18) . . ?
N18 C17 C13 178.56(19) . . ?
C21 P20 C31 108.06(6) . . ?
C21 P20 C51 109.50(6) . . ?
C31 P20 C51 110.72(6) . . ?
C21 P20 C41 110.95(6) . . ?
C31 P20 C41 107.78(6) . . ?
C51 P20 C41 109.81(6) . . ?
C22 C21 C26 120.47(12) . . ?
C22 C21 P20 120.40(10) . . ?
C26 C21 P20 119.10(10) . . ?
C23 C22 C21 119.34(13) . . ?
C24 C23 C22 120.18(14) . . ?
C23 C24 C25 120.56(13) . . ?
C26 C25 C24 119.80(13) . . ?
C25 C26 C21 119.65(13) . . ?
C36 C31 C32 119.94(13) . . ?
C36 C31 P20 121.06(11) . . ?
C32 C31 P20 118.81(11) . . ?
C33 C32 C31 120.00(15) . . ?
C34 C33 C32 120.13(16) . . ?
C33 C34 C35 120.03(15) . . ?
C34 C35 C36 120.66(15) . . ?
C35 C36 C31 119.24(15) . . ?
C46 C41 C42 120.24(12) . . ?
C46 C41 P20 120.99(11) . . ?
C42 C41 P20 118.76(10) . . ?
C43 C42 C41 119.70(13) . . ?
C44 C43 C42 119.91(14) . . ?
C45 C44 C43 120.36(13) . . ?
C44 C45 C46 120.31(14) . . ?
C45 C46 C41 119.46(14) . . ?
C52 C51 C56 120.10(12) . . ?
C52 C51 P20 119.52(10) . . ?
C56 C51 P20 120.35(10) . . ?
C53 C52 C51 119.97(12) . . ?
C54 C53 C52 120.01(13) . . ?
C53 C54 C55 120.15(13) . . ?
C56 C55 C54 120.36(12) . . ?
C55 C56 C51 119.40(13) . . ?
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
Mn1 S14 2.3240(4) . ?
Mn1 S14 2.3240(4) 2 ?
Mn1 S1 2.3255(4) 2 ?
Mn1 S1 2.3256(4) . ?
Mn1 S11 2.3345(4) . ?
Mn1 S11 2.3345(4) 2 ?
S1 C2 1.7454(14) . ?
C2 C2 1.358(3) 2 ?
C2 C5 1.4373(19) . ?
C5 N6 1.153(2) . ?
S11 C12 1.7466(15) . ?
C12 C13 1.3602(19) . ?
C12 C15 1.436(2) . ?
C13 C17 1.440(2) . ?
C13 S14 1.7479(15) . ?
C15 N16 1.153(2) . ?
C17 N18 1.153(2) . ?
P20 C21 1.7928(13) . ?
P20 C31 1.8008(14) . ?
P20 C51 1.8039(14) . ?
P20 C41 1.8076(13) . ?
C21 C22 1.3961(18) . ?
C21 C26 1.4030(18) . ?
C22 C23 1.3949(19) . ?
C23 C24 1.389(2) . ?
C24 C25 1.394(2) . ?
C25 C26 1.3904(19) . ?
C31 C36 1.3981(19) . ?
C31 C32 1.399(2) . ?
C32 C33 1.392(2) . ?
C33 C34 1.384(3) . ?
C34 C35 1.389(3) . ?
C35 C36 1.395(2) . ?
C41 C46 1.3977(19) . ?
C41 C42 1.404(2) . ?
C42 C43 1.3947(19) . ?
C43 C44 1.393(2) . ?
C44 C45 1.391(2) . ?
C45 C46 1.396(2) . ?
C51 C52 1.4006(18) . ?
C51 C56 1.4035(18) . ?
C52 C53 1.394(2) . ?
C53 C54 1.3922(19) . ?
C54 C55 1.396(2) . ?
C55 C56 1.395(2) . ?
