#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/97/1519780.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_1519780
loop_
_publ_author_name
'Devillanova, Francesco'
'Aragoni, Carla'
'Arca, Massimiliano'
'Huth, Susanne L.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C21H22Fe0.5N1Ni0.5O2P1S2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              233
_journal_year                    2006
_chemical_formula_sum            'C21 H22 Fe0.5 N Ni0.5 O2 P S2'
_chemical_formula_weight         472.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                113.948(2)
_cell_angle_beta                 98.202(2)
_cell_angle_gamma                95.732(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1961(3)
_cell_length_b                   10.5439(4)
_cell_length_c                   12.5033(4)
_cell_measurement_reflns_used    4888
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1079.84(7)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23749
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.9379
_exptl_absorpt_correction_T_min  0.7812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0048(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0421
_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)+(0.0337P)²+0.9250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                3569
_reflns_number_total             4939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-233.cif
_cod_data_source_block           2006slh0985
_cod_depositor_comments
;
Citation :
Devillanova, Francesco and Aragoni, Carla and Arca, Massimiliano and 
Huth, Susanne L. and Hursthouse, Michael B. (2006) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/233)

More at:
http://ecrystals.chem.soton.ac.uk/233/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_cell_volume        1079.84(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21 H22 Fe0.50 N Ni0.50 O2 P S2'
_cod_database_code               1519780
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C -0.2635(3) 0.1694(3) 0.2793(2) 0.0276(6) Uani 1 1 d . . .
C2 C -0.3694(3) 0.0474(3) 0.2326(3) 0.0370(7) Uani 1 1 d . . .
H2 H -0.3470 -0.0310 0.2471 0.044 Uiso 1 1 calc R . .
C3 C -0.5080(3) 0.0371(3) 0.1648(3) 0.0368(7) Uani 1 1 d . . .
H3 H -0.5794 -0.0473 0.1333 0.044 Uiso 1 1 calc R . .
C4 C -0.5403(3) 0.1519(3) 0.1441(3) 0.0318(7) Uani 1 1 d . . .
C5 C -0.4357(3) 0.2755(3) 0.1915(3) 0.0361(7) Uani 1 1 d . . .
H5 H -0.4583 0.3541 0.1776 0.043 Uiso 1 1 calc R . .
C6 C -0.2987(3) 0.2842(3) 0.2587(3) 0.0332(7) Uani 1 1 d . . .
H6 H -0.2280 0.3691 0.2911 0.040 Uiso 1 1 calc R . .
C7 C -0.7872(3) 0.0348(3) 0.0331(3) 0.0417(8) Uani 1 1 d . . .
H7A H -0.7494 -0.0501 -0.0135 0.063 Uiso 1 1 calc R . .
H7B H -0.8704 0.0476 -0.0178 0.063 Uiso 1 1 calc R . .
H7C H -0.8218 0.0250 0.1004 0.063 Uiso 1 1 calc R . .
C8 C 0.1499(3) 0.3823(4) 0.4408(3) 0.0412(8) Uani 1 1 d . . .
H8A H 0.1671 0.3542 0.5075 0.049 Uiso 1 1 calc R . .
H8B H 0.1579 0.4861 0.4756 0.049 Uiso 1 1 calc R . .
C9 C 0.2664(4) 0.3406(4) 0.3680(3) 0.0573(10) Uani 1 1 d . . .
H9A H 0.2675 0.2397 0.3423 0.086 Uiso 1 1 calc R . .
H9B H 0.3642 0.3946 0.4161 0.086 Uiso 1 1 calc R . .
H9C H 0.2440 0.3600 0.2977 0.086 Uiso 1 1 calc R . .
O1 O 0.0009(2) 0.3167(2) 0.36923(17) 0.0323(5) Uani 1 1 d . . .
O2 O -0.6703(2) 0.1549(2) 0.07751(19) 0.0389(5) Uani 1 1 d . . .
P1 P -0.08840(8) 0.18048(8) 0.37125(6) 0.02559(18) Uani 1 1 d . . .
S1 S 0.00560(7) 0.01000(7) 0.30434(6) 0.02629(18) Uani 1 1 d . . .
S2 S -0.11631(7) 0.21075(8) 0.53522(6) 0.02745(18) Uani 1 1 d . . .
Ni1 Ni 0.0000 0.0000 0.5000 0.02189(14) Uani 1 2 d S . .
C10 C 0.1555(3) 0.4422(3) 0.0989(2) 0.0252(6) Uani 1 1 d . . .
C11 C 0.1058(3) 0.3313(3) -0.0193(2) 0.0274(6) Uani 1 1 d . . .
H11 H 0.1672 0.2922 -0.0752 0.033 Uiso 1 1 calc R . .
C12 C -0.0505(3) 0.2902(3) -0.0383(2) 0.0288(6) Uani 1 1 d . . .
H12 H -0.1121 0.2191 -0.1093 0.035 Uiso 1 1 calc R . .
C13 C -0.0990(3) 0.3732(3) 0.0665(2) 0.0293(6) Uani 1 1 d . . .
H13 H -0.1990 0.3667 0.0780 0.035 Uiso 1 1 calc R . .
C14 C 0.0263(3) 0.4680(3) 0.1519(2) 0.0285(6) Uani 1 1 d . . .
H14 H 0.0249 0.5360 0.2299 0.034 Uiso 1 1 calc R . .
C15 C 0.3087(3) 0.5184(3) 0.1479(2) 0.0273(6) Uani 1 1 d . . .
H15 H 0.3781 0.4982 0.0962 0.033 Uiso 1 1 calc R . .
C16 C 0.3575(3) 0.6143(3) 0.2600(3) 0.0298(7) Uani 1 1 d . . .
H16 H 0.2873 0.6310 0.3110 0.036 Uiso 1 1 calc R . .
C17 C 0.5084(3) 0.6969(3) 0.3133(2) 0.0271(6) Uani 1 1 d . . .
C18 C 0.5341(3) 0.8078(3) 0.4268(2) 0.0296(7) Uani 1 1 d . . .
H18 H 0.4552 0.8272 0.4693 0.036 Uiso 1 1 calc R . .
C19 C 0.6736(3) 0.8895(3) 0.4775(2) 0.0284(6) Uani 1 1 d . . .
H19 H 0.6875 0.9653 0.5546 0.034 Uiso 1 1 calc R . .
C20 C 0.7686(3) 0.7581(3) 0.3154(2) 0.0255(6) Uani 1 1 d . . .
H20 H 0.8508 0.7387 0.2767 0.031 Uiso 1 1 calc R . .
C21 C 0.6314(3) 0.6726(3) 0.2580(2) 0.0272(6) Uani 1 1 d . . .
H21 H 0.6205 0.5973 0.1810 0.033 Uiso 1 1 calc R . .
N1 N 0.7911(2) 0.8677(2) 0.42367(19) 0.0248(5) Uani 1 1 d . . .
Fe1 Fe 0.0000 0.5000 0.0000 0.02170(15) Uani 1 2 d S . .
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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
C2 C1 C6 118.6(3) . .
C2 C1 P1 120.0(2) . .
C6 C1 P1 121.3(2) . .
C1 C2 C3 121.5(3) . .
C4 C3 C2 119.0(3) . .
O2 C4 C3 125.0(3) . .
O2 C4 C5 114.9(3) . .
C3 C4 C5 120.1(3) . .
C6 C5 C4 120.2(3) . .
C5 C6 C1 120.6(3) . .
O1 C8 C9 111.4(3) . .
C8 O1 P1 122.0(2) . .
C4 O2 C7 117.9(2) . .
O1 P1 C1 98.45(12) . .
O1 P1 S1 113.32(8) . .
C1 P1 S1 113.40(10) . .
O1 P1 S2 112.62(8) . .
C1 P1 S2 110.38(10) . .
S1 P1 S2 108.46(5) . .
P1 S1 Ni1 84.70(3) . .
P1 S2 Ni1 85.35(3) . .
N1 Ni1 N1 180.0 1_445 2_666
N1 Ni1 S2 88.85(6) 1_445 2_556
N1 Ni1 S2 91.15(6) 2_666 2_556
N1 Ni1 S2 91.15(6) 1_445 .
N1 Ni1 S2 88.85(6) 2_666 .
S2 Ni1 S2 180.0 2_556 .
N1 Ni1 S1 91.18(6) 1_445 2_556
N1 Ni1 S1 88.82(6) 2_666 2_556
S2 Ni1 S1 81.48(2) 2_556 2_556
S2 Ni1 S1 98.52(2) . 2_556
N1 Ni1 S1 88.82(6) 1_445 .
N1 Ni1 S1 91.18(6) 2_666 .
S2 Ni1 S1 98.52(2) 2_556 .
S2 Ni1 S1 81.48(2) . .
S1 Ni1 S1 180.0 2_556 .
C11 C10 C14 107.2(2) . .
C11 C10 C15 124.2(2) . .
C14 C10 C15 128.4(2) . .
C11 C10 Fe1 69.65(15) . .
C14 C10 Fe1 69.13(15) . .
C15 C10 Fe1 122.8(2) . .
C12 C11 C10 108.3(2) . .
C12 C11 Fe1 69.63(16) . .
C10 C11 Fe1 69.53(16) . .
C13 C12 C11 108.2(2) . .
C13 C12 Fe1 69.61(16) . .
C11 C12 Fe1 70.05(16) . .
C12 C13 C14 108.7(2) . .
C12 C13 Fe1 70.04(16) . .
C14 C13 Fe1 69.69(16) . .
C13 C14 C10 107.6(2) . .
C13 C14 Fe1 69.67(16) . .
C10 C14 Fe1 69.81(16) . .
C16 C15 C10 124.3(3) . .
C15 C16 C17 126.8(3) . .
C18 C17 C21 116.5(2) . .
C18 C17 C16 118.9(2) . .
C21 C17 C16 124.6(2) . .
C19 C18 C17 120.2(3) . .
N1 C19 C18 123.4(3) . .
N1 C20 C21 123.1(3) . .
C20 C21 C17 119.9(2) . .
C19 N1 C20 116.9(2) . .
C19 N1 Ni1 122.44(17) . 1_665
C20 N1 Ni1 120.60(18) . 1_665
C13 Fe1 C13 180.00(12) . 2_565
C13 Fe1 C14 139.36(10) . 2_565
C13 Fe1 C14 40.64(10) 2_565 2_565
C13 Fe1 C14 40.64(10) . .
C13 Fe1 C14 139.36(10) 2_565 .
C14 Fe1 C14 180.00(15) 2_565 .
C13 Fe1 C12 40.35(11) . .
C13 Fe1 C12 139.65(11) 2_565 .
C14 Fe1 C12 111.59(11) 2_565 .
C14 Fe1 C12 68.41(11) . .
C13 Fe1 C12 139.65(11) . 2_565
C13 Fe1 C12 40.35(11) 2_565 2_565
C14 Fe1 C12 68.41(11) 2_565 2_565
C14 Fe1 C12 111.59(11) . 2_565
C12 Fe1 C12 180.00(17) . 2_565
C13 Fe1 C10 111.54(11) . 2_565
C13 Fe1 C10 68.46(11) 2_565 2_565
C14 Fe1 C10 41.06(11) 2_565 2_565
C14 Fe1 C10 138.94(11) . 2_565
C12 Fe1 C10 111.57(10) . 2_565
C12 Fe1 C10 68.43(10) 2_565 2_565
C13 Fe1 C10 68.46(11) . .
C13 Fe1 C10 111.54(11) 2_565 .
C14 Fe1 C10 138.94(11) 2_565 .
C14 Fe1 C10 41.06(11) . .
C12 Fe1 C10 68.43(10) . .
C12 Fe1 C10 111.57(10) 2_565 .
C10 Fe1 C10 180.00(13) 2_565 .
C13 Fe1 C11 67.92(11) . .
C13 Fe1 C11 112.08(12) 2_565 .
C14 Fe1 C11 111.40(11) 2_565 .
C14 Fe1 C11 68.60(11) . .
C12 Fe1 C11 40.32(11) . .
C12 Fe1 C11 139.68(11) 2_565 .
C10 Fe1 C11 139.18(10) 2_565 .
C10 Fe1 C11 40.82(10) . .
C13 Fe1 C11 112.08(12) . 2_565
C13 Fe1 C11 67.92(12) 2_565 2_565
C14 Fe1 C11 68.60(11) 2_565 2_565
C14 Fe1 C11 111.40(11) . 2_565
C12 Fe1 C11 139.68(11) . 2_565
C12 Fe1 C11 40.32(11) 2_565 2_565
C10 Fe1 C11 40.82(10) 2_565 2_565
C10 Fe1 C11 139.18(10) . 2_565
C11 Fe1 C11 180.0 . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.387(4) .
C1 C6 1.394(4) .
C1 P1 1.803(3) .
C2 C3 1.395(4) .
C3 C4 1.388(4) .
C4 O2 1.367(3) .
C4 C5 1.391(4) .
C5 C6 1.384(4) .
C7 O2 1.433(3) .
C8 O1 1.455(3) .
C8 C9 1.489(5) .
O1 P1 1.593(2) .
P1 S1 1.9934(10) .
P1 S2 2.0016(10) .
S1 Ni1 2.4986(7) .
S2 Ni1 2.4679(7) .
Ni1 N1 2.099(2) 1_445
Ni1 N1 2.099(2) 2_666
Ni1 S2 2.4679(7) 2_556
Ni1 S1 2.4986(7) 2_556
C10 C11 1.434(4) .
C10 C14 1.438(4) .
C10 C15 1.461(4) .
C10 Fe1 2.055(3) .
C11 C12 1.416(4) .
C11 Fe1 2.057(3) .
C12 C13 1.413(4) .
C12 Fe1 2.052(3) .
C13 C14 1.421(4) .
C13 Fe1 2.046(3) .
C14 Fe1 2.046(3) .
C15 C16 1.330(4) .
C16 C17 1.467(4) .
C17 C18 1.393(4) .
C17 C21 1.401(4) .
C18 C19 1.376(4) .
C19 N1 1.344(3) .
C20 N1 1.346(3) .
C20 C21 1.382(4) .
N1 Ni1 2.099(2) 1_665
Fe1 C13 2.046(3) 2_565
Fe1 C14 2.046(3) 2_565
Fe1 C12 2.052(3) 2_565
Fe1 C10 2.055(3) 2_565
Fe1 C11 2.057(3) 2_565
