#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:38:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179254 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/74/4317470.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_4317470
loop_
_publ_author_name
'Jianfeng Jiang'
'Stephen A. Koch'
_publ_section_title
;
 fac-[FeII(CN)3(CO)3]- and cis-[FeII(CN)4(CO)2]2-: New Members of the
 Class of [FeII(CN)x(CO)y] Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              158
_journal_page_last               160
_journal_paper_doi               10.1021/ic015604y
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C30 H22 As Fe N3 O4'
_chemical_formula_weight         619.28
_chemical_name_systematic
'Tetraphenylarsonium Irontricyanidetricarbonyl'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.693(2)
_cell_angle_beta                 102.184(2)
_cell_angle_gamma                90.213(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1789(10)
_cell_length_b                   12.6561(14)
_cell_length_c                   13.9666(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1407.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6502
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_T_max  0.8249
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.153
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0921P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                2633
_reflns_number_total             4047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic015604y_s1_2.cif
_cod_data_source_block           Ph4AsFe(CN)3(CO)3
_cod_depositor_comments
;
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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317470
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
As1 As 0.68165(7) 0.63708(5) 0.36048(5) 0.0449(3) Uani 1 1 d . . .
C30 C 0.4669(7) 0.7891(6) 0.4479(6) 0.0530(17) Uani 1 1 d . . .
H30 H 0.3979 0.7377 0.3834 0.064 Uiso 1 1 calc R . .
C13 C 0.5199(6) 0.5514(5) 0.2375(5) 0.0434(15) Uani 1 1 d . . .
C16 C 0.2903(8) 0.4224(7) 0.0527(5) 0.062(2) Uani 1 1 d . . .
H16 H 0.2123 0.3798 -0.0090 0.074 Uiso 1 1 calc R . .
C7 C 0.8399(6) 0.6685(5) 0.3046(5) 0.0422(15) Uani 1 1 d . . .
C19 C 0.7430(7) 0.5384(6) 0.4289(5) 0.0470(16) Uani 1 1 d . . .
C18 C 0.4528(7) 0.4432(6) 0.2194(6) 0.0562(18) Uani 1 1 d . . .
H18 H 0.4837 0.4136 0.2696 0.067 Uiso 1 1 calc R . .
C12 C 0.8848(7) 0.5763(6) 0.2234(5) 0.0555(18) Uani 1 1 d . . .
H12 H 0.8353 0.5003 0.1947 0.067 Uiso 1 1 calc R . .
C20 C 0.8111(8) 0.4387(6) 0.3764(5) 0.0574(18) Uani 1 1 d . . .
H20 H 0.8281 0.4191 0.3074 0.069 Uiso 1 1 calc R . .
C14 C 0.4709(7) 0.5947(6) 0.1609(5) 0.0561(18) Uani 1 1 d . . .
H14 H 0.5151 0.6665 0.1714 0.067 Uiso 1 1 calc R . .
C8 C 0.9171(8) 0.7813(6) 0.3509(6) 0.0590(19) Uani 1 1 d . . .
H8 H 0.8891 0.8448 0.4084 0.071 Uiso 1 1 calc R . .
C11 C 1.0018(8) 0.5924(8) 0.1825(6) 0.070(2) Uani 1 1 d . . .
H11 H 1.0289 0.5294 0.1241 0.084 Uiso 1 1 calc R . .
C10 C 1.0796(8) 0.7071(8) 0.2317(6) 0.073(2) Uani 1 1 d . . .
H10 H 1.1630 0.7194 0.2084 0.087 Uiso 1 1 calc R . .
C17 C 0.3376(8) 0.3794(6) 0.1242(6) 0.068(2) Uani 1 1 d . . .
H17 H 0.2935 0.3062 0.1108 0.081 Uiso 1 1 calc R . .
C15 C 0.3561(8) 0.5287(7) 0.0698(5) 0.063(2) Uani 1 1 d . . .
H15 H 0.3226 0.5569 0.0188 0.076 Uiso 1 1 calc R . .
C25 C 0.6184(7) 0.7758(5) 0.4644(5) 0.0474(16) Uani 1 1 d . . .
C27 C 0.6750(10) 0.9485(6) 0.6441(6) 0.069(2) Uani 1 1 d . . .
H27 H 0.7445 1.0021 0.7072 0.083 Uiso 1 1 calc R . .
C22 C 0.8296(9) 0.3990(7) 0.5305(7) 0.073(2) Uani 1 1 d . . .
H22 H 0.8566 0.3497 0.5631 0.088 Uiso 1 1 calc R . .
C21 C 0.8542(9) 0.3679(6) 0.4267(7) 0.069(2) Uani 1 1 d . . .
H21 H 0.8994 0.2998 0.3914 0.083 Uiso 1 1 calc R . .
C9 C 1.0352(8) 0.7984(7) 0.3111(7) 0.071(2) Uani 1 1 d . . .
H9 H 1.0845 0.8745 0.3399 0.085 Uiso 1 1 calc R . .
C26 C 0.7229(8) 0.8553(6) 0.5634(6) 0.0623(19) Uani 1 1 d . . .
H26 H 0.8240 0.8439 0.5732 0.075 Uiso 1 1 calc R . .
C24 C 0.7217(9) 0.5701(7) 0.5345(7) 0.074(2) Uani 1 1 d . . .
H24 H 0.6772 0.6384 0.5704 0.089 Uiso 1 1 calc R . .
C23 C 0.7673(10) 0.4992(9) 0.5857(8) 0.090(3) Uani 1 1 d . . .
H23 H 0.7552 0.5201 0.6563 0.109 Uiso 1 1 calc R . .
C28 C 0.5257(11) 0.9636(7) 0.6328(6) 0.074(2) Uani 1 1 d . . .
H28 H 0.4928 1.0248 0.6891 0.089 Uiso 1 1 calc R . .
C29 C 0.4230(9) 0.8853(7) 0.5348(7) 0.079(2) Uani 1 1 d . . .
H29 H 0.3221 0.8972 0.5267 0.095 Uiso 1 1 calc R . .
Fe1 Fe 0.79735(10) 0.02384(8) 0.13268(7) 0.0499(3) Uani 1 1 d . . .
O2 O 0.5776(6) 0.1923(5) 0.2082(5) 0.0883(18) Uani 1 1 d . . .
O1 O 1.0462(6) 0.2069(5) 0.1967(4) 0.0814(16) Uani 1 1 d . . .
N1 N 0.8969(7) 0.0603(5) 0.3681(5) 0.0664(17) Uani 1 1 d . . .
N2 N 1.0148(7) -0.1638(6) 0.0592(5) 0.0717(18) Uani 1 1 d . . .
O3 O 0.7075(6) -0.0314(5) -0.0992(5) 0.0792(16) Uani 1 1 d . . .
C4 C 0.8600(8) 0.0445(6) 0.2820(6) 0.0506(17) Uani 1 1 d . . .
N3 N 0.5451(7) -0.1669(5) 0.0861(5) 0.0734(18) Uani 1 1 d . . .
C5 C 0.9333(8) -0.0957(6) 0.0881(5) 0.0517(17) Uani 1 1 d . . .
C3 C 0.7416(8) -0.0078(6) -0.0103(6) 0.0586(19) Uani 1 1 d . . .
C6 C 0.6423(8) -0.0989(6) 0.1023(5) 0.0547(18) Uani 1 1 d . . .
C2 C 0.6635(8) 0.1288(6) 0.1774(6) 0.067(2) Uani 1 1 d . . .
C1 C 0.9493(8) 0.1382(6) 0.1699(5) 0.0568(18) Uani 1 1 d . . .
O4 O 0.2444(8) 0.7168(5) 0.9396(5) 0.0790(17) Uani 1 1 d . . .
H1 H 0.170(10) 0.746(8) 0.986(7) 0.12(4) Uiso 1 1 d . . .
H2 H 0.321(8) 0.747(6) 0.984(6) 0.06(3) Uiso 1 1 d . . .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
C13 As1 C25 109.9(3) . . ?
C13 As1 C7 106.6(2) . . ?
C25 As1 C7 114.0(3) . . ?
C13 As1 C19 108.2(3) . . ?
C25 As1 C19 108.3(3) . . ?
C7 As1 C19 109.7(3) . . ?
C25 C30 C29 116.1(7) . . ?
C18 C13 C14 119.5(6) . . ?
C18 C13 As1 120.6(5) . . ?
C14 C13 As1 119.8(5) . . ?
C17 C16 C15 120.4(7) . . ?
C12 C7 C8 119.6(6) . . ?
C12 C7 As1 118.6(5) . . ?
C8 C7 As1 121.6(5) . . ?
C20 C19 C24 120.2(6) . . ?
C20 C19 As1 120.3(5) . . ?
C24 C19 As1 119.4(5) . . ?
C13 C18 C17 119.0(7) . . ?
C7 C12 C11 121.4(7) . . ?
C19 C20 C21 119.7(7) . . ?
C15 C14 C13 118.8(7) . . ?
C9 C8 C7 119.4(7) . . ?
C12 C11 C10 117.9(7) . . ?
C9 C10 C11 120.8(7) . . ?
C16 C17 C18 120.9(7) . . ?
C16 C15 C14 121.4(7) . . ?
C30 C25 C26 121.4(6) . . ?
C30 C25 As1 118.4(5) . . ?
C26 C25 As1 119.7(5) . . ?
C26 C27 C28 120.6(7) . . ?
C23 C22 C21 121.9(7) . . ?
C20 C21 C22 119.6(7) . . ?
C10 C9 C8 120.7(7) . . ?
C27 C26 C25 120.1(7) . . ?
C23 C24 C19 119.9(7) . . ?
C22 C23 C24 118.7(8) . . ?
C27 C28 C29 119.1(7) . . ?
C28 C29 C30 122.6(7) . . ?
C2 Fe1 C3 95.2(3) . . ?
C2 Fe1 C1 94.1(3) . . ?
C3 Fe1 C1 95.1(3) . . ?
C2 Fe1 C5 175.8(3) . . ?
C3 Fe1 C5 86.7(3) . . ?
C1 Fe1 C5 89.5(3) . . ?
C2 Fe1 C6 86.9(3) . . ?
C3 Fe1 C6 88.8(3) . . ?
C1 Fe1 C6 175.9(3) . . ?
C5 Fe1 C6 89.4(3) . . ?
C2 Fe1 C4 88.5(3) . . ?
C3 Fe1 C4 175.4(3) . . ?
C1 Fe1 C4 87.3(3) . . ?
C5 Fe1 C4 89.4(3) . . ?
C6 Fe1 C4 88.8(3) . . ?
N1 C4 Fe1 177.5(6) . . ?
N2 C5 Fe1 177.0(6) . . ?
O3 C3 Fe1 177.5(7) . . ?
N3 C6 Fe1 176.2(6) . . ?
O2 C2 Fe1 176.9(8) . . ?
O1 C1 Fe1 176.6(7) . . ?
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
As1 C13 1.889(6) . ?
As1 C25 1.897(6) . ?
As1 C7 1.906(6) . ?
As1 C19 1.909(6) . ?
C30 C25 1.384(9) . ?
C30 C29 1.415(9) . ?
C13 C18 1.392(8) . ?
C13 C14 1.404(9) . ?
C16 C17 1.338(10) . ?
C16 C15 1.370(10) . ?
C7 C12 1.353(8) . ?
C7 C8 1.388(9) . ?
C19 C20 1.374(9) . ?
C19 C24 1.402(9) . ?
C18 C17 1.405(9) . ?
C12 C11 1.372(9) . ?
C20 C21 1.380(10) . ?
C14 C15 1.378(9) . ?
C8 C9 1.375(9) . ?
C11 C10 1.407(10) . ?
C10 C9 1.333(10) . ?
C25 C26 1.424(9) . ?
C27 C26 1.370(9) . ?
C27 C28 1.371(11) . ?
C22 C23 1.358(11) . ?
C22 C21 1.391(10) . ?
C24 C23 1.395(10) . ?
C28 C29 1.405(11) . ?
Fe1 C2 1.804(8) . ?
Fe1 C3 1.805(8) . ?
Fe1 C1 1.820(8) . ?
Fe1 C5 1.931(8) . ?
Fe1 C6 1.938(8) . ?
Fe1 C4 1.937(7) . ?
O2 C2 1.135(8) . ?
O1 C1 1.118(8) . ?
N1 C4 1.101(8) . ?
N2 C5 1.133(8) . ?
O3 C3 1.109(7) . ?
N3 C6 1.149(8) . ?
