#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:33:27 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179585 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/50/4505009.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_4505009
loop_
_publ_author_name
'Podesta, Thomas J.'
'Orpen, A. Guy'
_publ_section_title
;
 Tris(Pyridinium)Triazine in Crystal Synthesis of 3-Fold Symmetric
 Structures
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              681
_journal_paper_doi               10.1021/cg049783g
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C18 H15 Cl6 Fe N6'
_chemical_formula_weight         583.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.6022(9)
_cell_length_b                   14.6022(9)
_cell_length_c                   18.5768(16)
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.721
_cell_volume                     3430.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3634
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.785136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.319
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.667
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.667
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0370
_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)+(0.0378P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                842
_reflns_number_total             877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049783gsi20040706_102501.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4505009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Fe1 Fe 0.0000 1.0000 0.5000 0.0228(3) Uani 1 6 d S . .
Cl1 Cl 0.14259(5) 1.12523(6) 0.42623(3) 0.0292(3) Uani 1 1 d . . .
N1 N 0.6667 1.4275(2) 0.5833 0.0270(7) Uani 1 2 d S . .
C2 C 0.5773(3) 1.3333 0.5833 0.0253(8) Uani 1 2 d S . .
C3 C 0.4771(3) 1.3333 0.5833 0.0271(8) Uani 1 2 d S . .
C4 C 0.3807(2) 1.2397(2) 0.58156(16) 0.0316(7) Uani 1 1 d . . .
H4 H 0.3795 1.1741 0.5805 0.038 Uiso 1 1 calc R A 1
C5 C 0.2884(2) 1.2405(2) 0.58132(16) 0.0378(7) Uani 0.50 1 d P B 1
H5A H 0.2233 1.1756 0.5797 0.045 Uiso 0.50 1 calc PR B 1
N5 N 0.2884(2) 1.2405(2) 0.58132(16) 0.0378(7) Uani 0.50 1 d P B 2
H5B H 0.2281 1.1803 0.5798 0.045 Uiso 0.50 1 calc PR B 2
C6 C 0.2882(3) 1.3333 0.5833 0.0437(11) Uani 1 2 d S . .
H6 H 0.2232 1.3333 0.5833 0.052 Uiso 1 2 calc SR B 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0233(4) 0.0233(4) 0.0216(5) 0.000 0.000 0.01167(19)
Cl1 0.0284(4) 0.0336(4) 0.0273(4) 0.0060(2) 0.0054(2) 0.0168(3)
N1 0.0288(17) 0.0277(13) 0.0247(15) 0.0004(6) 0.0007(12) 0.0144(9)
C2 0.0276(15) 0.0272(19) 0.0208(17) -0.0001(13) -0.0001(7) 0.0136(10)
C3 0.0307(15) 0.028(2) 0.0214(17) 0.0010(14) 0.0005(7) 0.0141(10)
C4 0.0298(15) 0.0266(15) 0.0366(15) 0.0003(11) -0.0024(11) 0.0127(12)
C5 0.0230(13) 0.0292(15) 0.0533(16) 0.0046(12) -0.0042(11) 0.0071(11)
N5 0.0230(13) 0.0292(15) 0.0533(16) 0.0046(12) -0.0042(11) 0.0071(11)
C6 0.0301(15) 0.047(2) 0.060(3) 0.013(2) 0.0067(11) 0.0234(11)
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'
Cl Cl 0.1484 0.1585 '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'
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
Cl1 Fe1 Cl1 180.00(3) 3_465 21_666
Cl1 Fe1 Cl1 90.58(2) 3_465 2_675
Cl1 Fe1 Cl1 89.42(2) 21_666 2_675
Cl1 Fe1 Cl1 90.58(2) 3_465 .
Cl1 Fe1 Cl1 89.42(2) 21_666 .
Cl1 Fe1 Cl1 90.58(2) 2_675 .
Cl1 Fe1 Cl1 89.42(2) 3_465 20_456
Cl1 Fe1 Cl1 90.58(2) 21_666 20_456
Cl1 Fe1 Cl1 180.0 2_675 20_456
Cl1 Fe1 Cl1 89.42(2) . 20_456
Cl1 Fe1 Cl1 89.42(2) 3_465 19_576
Cl1 Fe1 Cl1 90.58(2) 21_666 19_576
Cl1 Fe1 Cl1 89.42(2) 2_675 19_576
Cl1 Fe1 Cl1 180.00(4) . 19_576
Cl1 Fe1 Cl1 90.58(2) 20_456 19_576
C2 N1 C2 114.8(4) 3_575 .
N1 C2 N1 125.2(4) 2_775 .
N1 C2 C3 117.41(19) 2_775 .
N1 C2 C3 117.41(19) . .
C4 C3 C4 117.0(4) 17_675 .
C4 C3 C2 121.48(19) 17_675 .
C4 C3 C2 121.48(19) . .
C5 C4 C3 121.1(3) . .
C4 C5 C6 120.5(3) . .
C5 C6 N5 119.8(4) . 17_675
C5 C6 C5 119.8(4) . 17_675
N5 C6 C5 0.0(4) 17_675 17_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 Cl1 2.3979(6) 3_465
Fe1 Cl1 2.3979(6) 21_666
Fe1 Cl1 2.3979(6) 2_675
Fe1 Cl1 2.3979(6) .
Fe1 Cl1 2.3979(6) 20_456
Fe1 Cl1 2.3979(6) 19_576
N1 C2 1.341(2) 3_575
N1 C2 1.341(2) .
C2 N1 1.341(2) 2_775
C2 C3 1.463(6) .
C3 C4 1.388(3) 17_675
C3 C4 1.388(3) .
C4 C5 1.353(4) .
C5 C6 1.358(4) .
C6 N5 1.358(4) 17_675
C6 C5 1.358(4) 17_675
