#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:32:45 +0100 (vie 25 de mar de 2016) $
#$Revision: 179753 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/49/7004955.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_7004955
loop_
_publ_author_name
'Medlycott, Elaine A.'
'Udachin, Konstantin A.'
'Hanan, Garry S.'
_publ_section_title
;
 Non-covalent polymerisation in the solid state: halogen-halogen vs.
 methyl-methyl interactions in the complexes of
 2,4-di(2-pyridyl)-1,3,5-triazine ligands.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              430
_journal_page_last               438
_journal_paper_doi               10.1039/b613883g
_journal_year                    2007
_chemical_formula_moiety         'C40 H30 Co N10, 2(F6 P)'
_chemical_formula_sum            'C40 H30 Co F12 N10 P2'
_chemical_formula_weight         999.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1997(19)
_cell_length_b                   22.1997(19)
_cell_length_c                   16.819(3)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.1
_cell_volume                     8288.9(18)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart and Saint'
_computing_data_reduction        'Bruker xprep'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean '0.7 A'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart 1000'
_diffrn_measurement_method       'omega-2teta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44078
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.9711
_exptl_absorpt_correction_T_min  0.8426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0354
_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)+(0.0522P)²+12.6413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                1846
_reflns_number_total             2597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613883g.txt
_cod_data_source_block           gh10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' 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_original_cell_volume        8288.7(17)
_cod_original_sg_symbol_H-M      I4(1)/acd
_cod_database_code               7004955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
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
Co1 Co 0.0000 0.2500 0.1250 0.02234(14) Uani 1 4 d S . .
P1 P 0.0000 0.5000 0.0000 0.0324(2) Uani 1 2 d S . .
F1 F -0.04122(7) 0.46776(7) -0.06506(10) 0.0498(4) Uani 1 1 d . . .
F2 F -0.03732(7) 0.46854(7) 0.06948(10) 0.0531(4) Uani 1 1 d . . .
F3 F 0.04505(7) 0.44323(7) -0.00135(10) 0.0476(4) Uani 1 1 d . . .
C1 C 0.06368(11) 0.16853(10) -0.01025(18) 0.0431(6) Uani 1 1 d . . .
H1 H 0.0295 0.1429 -0.0070 0.052 Uiso 1 1 calc R . .
C2 C 0.10997(13) 0.15304(11) -0.06110(18) 0.0509(7) Uani 1 1 d . . .
H2 H 0.1075 0.1173 -0.0919 0.061 Uiso 1 1 calc R . .
C3 C 0.15957(13) 0.18977(11) -0.06674(17) 0.0473(7) Uani 1 1 d . . .
H3 H 0.1920 0.1795 -0.1009 0.057 Uiso 1 1 calc R . .
C4 C 0.16148(11) 0.24203(10) -0.02174(14) 0.0350(5) Uani 1 1 d . . .
H4 H 0.1949 0.2687 -0.0250 0.042 Uiso 1 1 calc R . .
C5 C 0.11366(9) 0.25432(9) 0.02791(13) 0.0287(4) Uani 1 1 d . . .
C6 C 0.11143(9) 0.30866(9) 0.07848(12) 0.0267(4) Uani 1 1 d . . .
N1 N 0.06501(8) 0.21803(8) 0.03444(12) 0.0320(4) Uani 1 1 d . . .
N2 N 0.06248(8) 0.31248(8) 0.1250 0.0267(5) Uani 1 2 d S . .
N3 N 0.15457(8) 0.34947(8) 0.07596(11) 0.0286(4) Uani 1 1 d . . .
C7 C 0.14709(9) 0.39709(9) 0.1250 0.0275(6) Uani 1 2 d S . .
C8 C 0.19356(9) 0.44356(9) 0.1250 0.0269(6) Uani 1 2 d S . .
C9 C 0.25132(10) 0.43123(10) 0.09611(14) 0.0318(5) Uani 1 1 d . . .
H9 H 0.2606 0.3922 0.0765 0.038 Uiso 1 1 calc R . .
C10 C 0.29493(10) 0.47548(10) 0.09593(16) 0.0369(5) Uani 1 1 d . . .
H10 H 0.3339 0.4667 0.0756 0.044 Uiso 1 1 calc R . .
C11 C 0.28271(10) 0.53271(10) 0.1250 0.0383(8) Uani 1 2 d S . .
C12 C 0.33063(11) 0.58063(11) 0.1250 0.0683(15) Uani 1 2 d S . .
H12A H 0.3120 0.6201 0.1161 0.082 Uiso 0.50 1 calc PR . .
H12B H 0.3597 0.5724 0.0825 0.082 Uiso 0.50 1 calc PR . .
H12C H 0.3514 0.5807 0.1764 0.082 Uiso 0.50 1 calc PR . .
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'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 '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
N2 Co1 N2 180.0 10_454 . ?
N2 Co1 N1 103.54(5) 10_454 15_444 ?
N2 Co1 N1 76.46(5) . 15_444 ?
N2 Co1 N1 76.46(5) 10_454 8 ?
N2 Co1 N1 103.54(5) . 8 ?
N1 Co1 N1 93.12(10) 15_444 8 ?
N2 Co1 N1 76.46(5) 10_454 10_454 ?
N2 Co1 N1 103.54(5) . 10_454 ?
N1 Co1 N1 93.16(10) 15_444 10_454 ?
N1 Co1 N1 152.92(9) 8 10_454 ?
N2 Co1 N1 103.54(5) 10_454 . ?
N2 Co1 N1 76.46(5) . . ?
N1 Co1 N1 152.92(9) 15_444 . ?
N1 Co1 N1 93.16(10) 8 . ?
N1 Co1 N1 93.12(10) 10_454 . ?
F2 P1 F2 180.0 17_565 . ?
F2 P1 F1 90.47(9) 17_565 17_565 ?
F2 P1 F1 89.53(9) . 17_565 ?
F2 P1 F1 89.53(9) 17_565 . ?
F2 P1 F1 90.47(9) . . ?
F1 P1 F1 180.0 17_565 . ?
F2 P1 F3 90.56(8) 17_565 . ?
F2 P1 F3 89.44(8) . . ?
F1 P1 F3 90.26(8) 17_565 . ?
F1 P1 F3 89.74(8) . . ?
F2 P1 F3 89.44(8) 17_565 17_565 ?
F2 P1 F3 90.56(8) . 17_565 ?
F1 P1 F3 89.74(8) 17_565 17_565 ?
F1 P1 F3 90.26(8) . 17_565 ?
F3 P1 F3 180.0 . 17_565 ?
N1 C1 C2 122.6(2) . . ?
C3 C2 C1 119.5(2) . . ?
C2 C3 C4 118.9(2) . . ?
C5 C4 C3 118.2(2) . . ?
N1 C5 C4 123.1(2) . . ?
N1 C5 C6 114.41(18) . . ?
C4 C5 C6 122.46(19) . . ?
N3 C6 N2 124.3(2) . . ?
N3 C6 C5 121.21(18) . . ?
N2 C6 C5 114.50(18) . . ?
C1 N1 C5 117.63(19) . . ?
C1 N1 Co1 129.64(15) . . ?
C5 N1 Co1 112.67(14) . . ?
C6 N2 C6 116.3(3) . 15_444 ?
C6 N2 Co1 121.87(13) . . ?
C6 N2 Co1 121.87(13) 15_444 . ?
C6 N3 C7 115.37(19) . . ?
N3 C7 N3 124.4(3) . 15_444 ?
N3 C7 C8 117.79(13) . . ?
N3 C7 C8 117.80(13) 15_444 . ?
C9 C8 C9 118.7(3) 15_444 . ?
C9 C8 C7 120.66(13) 15_444 . ?
C9 C8 C7 120.66(13) . . ?
C10 C9 C8 120.3(2) . . ?
C9 C10 C11 120.9(2) . . ?
C10 C11 C10 118.8(3) 15_444 . ?
C10 C11 C12 120.60(15) 15_444 . ?
C10 C11 C12 120.60(15) . . ?
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
Co1 N2 1.962(2) 10_454 ?
Co1 N2 1.962(2) . ?
Co1 N1 2.2150(19) 15_444 ?
Co1 N1 2.2151(19) 8 ?
Co1 N1 2.2151(19) 10_454 ?
Co1 N1 2.2151(19) . ?
P1 F2 1.5937(15) 17_565 ?
P1 F2 1.5937(15) . ?
P1 F1 1.5959(15) 17_565 ?
P1 F1 1.5960(15) . ?
P1 F3 1.6090(14) . ?
P1 F3 1.6090(14) 17_565 ?
C1 N1 1.332(3) . ?
C1 C2 1.381(4) . ?
C2 C3 1.373(4) . ?
C3 C4 1.386(3) . ?
C4 C5 1.378(3) . ?
C5 N1 1.352(3) . ?
C5 C6 1.477(3) . ?
C6 N3 1.319(3) . ?
C6 N2 1.342(2) . ?
N2 C6 1.342(2) 15_444 ?
N3 C7 1.351(2) . ?
C7 N3 1.351(2) 15_444 ?
C7 C8 1.459(4) . ?
C8 C9 1.398(3) 15_444 ?
C8 C9 1.398(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.388(3) . ?
C11 C10 1.388(3) 15_444 ?
C11 C12 1.504(5) . ?
