#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:20:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179686 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000894.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_7000894
loop_
_publ_author_name
'Yang, Hong'
'Chen, Jia-Min'
'Sun, Jing-Jia'
'Yang, Shi-Ping'
'Yu, Jie'
'Tan, Hong'
'Li, Wei'
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of three novel
 cobalt(ii) complexes containing imidazole derivative groups
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2540
_journal_page_last               2551
_journal_paper_doi               10.1039/b808385a
_journal_year                    2009
_chemical_formula_moiety         'C42 H54 Co3 F6 K N12 O12 P'
_chemical_formula_sum            'C42 H54 Co3 F6 K N12 O12 P'
_chemical_formula_weight         1279.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           182
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 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                120.00
_cell_formula_units_Z            2
_cell_length_a                   14.575(3)
_cell_length_b                   14.575(3)
_cell_length_c                   13.889(4)
_cell_measurement_reflns_used    1882
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      1.61
_cell_volume                     2555.2(10)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1521
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12712
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1309.3
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1515
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.1205
_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)+(0.0924P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                982
_reflns_number_total             1515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808385a.txt
_cod_data_source_block           ccdc667567
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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        2555.1(10)
_cod_original_sg_symbol_H-M      P6(3)22
_cod_database_code               7000894
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -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
Co Co 0.33880(9) 0.16940(5) 0.7500 0.0587(5) Uani 1 2 d S . .
P1 P 0.3333 0.6667 0.7500 0.0758(14) Uani 1 6 d SD . .
K1 K 0.6667 0.3333 0.7500 0.1100(17) Uani 1 6 d S . .
O1 O 0.4598(7) 0.2754(7) 0.8286(8) 0.145(3) Uani 1 1 d . . .
O2 O 0.3411(7) 0.2531(7) 0.9174(7) 0.141(4) Uani 1 1 d . . .
N1 N 0.2653(4) 0.2370(4) 0.6806(4) 0.0469(13) Uani 1 1 d . . .
N2 N 0.1721(4) 0.2927(4) 0.5974(4) 0.0626(16) Uani 1 1 d . . .
H2C H 0.1145 0.2885 0.5726 0.075 Uiso 1 1 calc R . .
F2 F 0.3333 0.6667 0.6418(5) 0.202(7) Uani 1 3 d SD . .
C1 C 0.3313(6) 0.3559(5) 0.6779(6) 0.068(2) Uani 1 1 d . . .
H1A H 0.4048 0.3792 0.6575 0.082 Uiso 1 1 calc R . .
H1B H 0.3327 0.3871 0.7416 0.082 Uiso 1 1 calc R . .
C2 C 0.2740(7) 0.3861(6) 0.6034(7) 0.080(2) Uani 1 1 d . . .
H2A H 0.2682 0.4477 0.6252 0.095 Uiso 1 1 calc R . .
H2B H 0.3109 0.4029 0.5405 0.095 Uiso 1 1 calc R . .
C3 C 0.1799(5) 0.2124(5) 0.6363(4) 0.0408(14) Uani 1 1 d . . .
C4 C 0.0873(4) 0.1033(5) 0.6307(5) 0.0369(15) Uani 1 1 d . . .
C5 C -0.0163(5) 0.0856(5) 0.6299(4) 0.0416(16) Uani 1 1 d . . .
H5A H -0.0274 0.1445 0.6287 0.050 Uiso 1 1 calc R . .
C6 C 0.4303(14) 0.2964(10) 0.8989(10) 0.109(4) Uani 1 1 d . . .
C7 C 0.5180(8) 0.3756(10) 0.9673(11) 0.163(6) Uani 1 1 d . . .
H7A H 0.5265 0.3369 1.0210 0.244 Uiso 1 1 calc R . .
H7B H 0.4981 0.4261 0.9924 0.244 Uiso 1 1 calc R . .
H7C H 0.5850 0.4140 0.9320 0.244 Uiso 1 1 calc R . .
F1 F 0.3704(18) 0.5857(13) 0.7530(13) 0.22(2) Uani 0.33 1 d PD A 1
F3 F 0.4465(11) 0.7561(10) 0.7581(12) 0.196(16) Uani 0.33 1 d PD . 2
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'
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'
K K 0.2009 0.2494 '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
O1 Co O1 79.8(6) . 12_556 ?
O1 Co N1 109.9(3) . 12_556 ?
O1 Co N1 111.3(3) 12_556 12_556 ?
O1 Co N1 111.3(3) . . ?
O1 Co N1 109.9(3) 12_556 . ?
N1 Co N1 125.5(3) 12_556 . ?
F2 P1 F2 180.000(6) 10_666 . ?
F2 P1 F3 85.7(7) 10_666 3_665 ?
F2 P1 F3 94.3(7) . 3_665 ?
F2 P1 F3 94.3(7) 10_666 11_556 ?
F2 P1 F3 85.7(7) . 11_556 ?
F2 P1 F3 94.3(7) 10_666 10_666 ?
F2 P1 F3 85.7(7) . 10_666 ?
F3 P1 F3 83.3(15) 3_665 10_666 ?
F3 P1 F3 119.45(18) 11_556 10_666 ?
F2 P1 F3 85.7(7) 10_666 . ?
F2 P1 F3 94.3(7) . . ?
F3 P1 F3 119.45(18) 3_665 . ?
F3 P1 F3 83.3(15) 11_556 . ?
F3 P1 F3 157.1(15) 10_666 . ?
F2 P1 F3 85.7(7) 10_666 5_565 ?
F2 P1 F3 94.3(7) . 5_565 ?
F3 P1 F3 119.45(19) 3_665 5_565 ?
F3 P1 F3 157.1(15) 11_556 5_565 ?
F3 P1 F3 119.45(17) . 5_565 ?
F2 P1 F3 94.3(7) 10_666 12_566 ?
F2 P1 F3 85.7(7) . 12_566 ?
F3 P1 F3 157.1(15) 3_665 12_566 ?
F3 P1 F3 119.45(19) 11_556 12_566 ?
F3 P1 F3 119.45(17) 10_666 12_566 ?
F3 P1 F3 83.3(14) 5_565 12_566 ?
F2 P1 F1 91.6(7) 10_666 12_566 ?
F2 P1 F1 88.4(7) . 12_566 ?
F3 P1 F1 66.6(14) 3_665 12_566 ?
F3 P1 F1 148.8(8) 10_666 12_566 ?
F3 P1 F1 53.9(14) . 12_566 ?
F3 P1 F1 173.1(15) 5_565 12_566 ?
F3 P1 F1 90.5(7) 12_566 12_566 ?
F2 P1 F1 88.4(7) 10_666 5_565 ?
F2 P1 F1 91.6(7) . 5_565 ?
F3 P1 F1 66.6(14) 11_556 5_565 ?
F3 P1 F1 53.9(14) 10_666 5_565 ?
F3 P1 F1 148.8(8) . 5_565 ?
F3 P1 F1 90.5(7) 5_565 5_565 ?
F3 P1 F1 173.1(14) 12_566 5_565 ?
F1 P1 F1 95.8(17) 12_566 5_565 ?
F2 P1 F1 88.4(7) 10_666 3_665 ?
F2 P1 F1 91.6(7) . 3_665 ?
F3 P1 F1 90.5(7) 3_665 3_665 ?
F3 P1 F1 53.9(14) 11_556 3_665 ?
F3 P1 F1 173.1(14) 10_666 3_665 ?
F3 P1 F1 148.8(8) 5_565 3_665 ?
F3 P1 F1 66.6(14) 12_566 3_665 ?
F1 P1 F1 119.92(7) 5_565 3_665 ?
F2 P1 F1 91.6(7) 10_666 11_556 ?
F2 P1 F1 88.4(7) . 11_556 ?
F3 P1 F1 53.9(14) 3_665 11_556 ?
F3 P1 F1 90.5(7) 11_556 11_556 ?
F3 P1 F1 173.1(14) . 11_556 ?
F3 P1 F1 66.6(14) 5_565 11_556 ?
F3 P1 F1 148.8(8) 12_566 11_556 ?
F1 P1 F1 119.92(7) 12_566 11_556 ?
F1 P1 F1 144.3(17) 3_665 11_556 ?
O1 K1 O1 52.1(4) 3_655 11_656 ?
O1 K1 O1 99.4(3) 3_655 12_556 ?
O1 K1 O1 106.8(2) 11_656 12_556 ?
O1 K1 O1 106.8(2) 3_655 5_665 ?
O1 K1 O1 99.4(3) 11_656 5_665 ?
O1 K1 O1 150.8(3) 12_556 5_665 ?
O1 K1 O1 106.8(2) 3_655 . ?
O1 K1 O1 150.8(3) 11_656 . ?
O1 K1 O1 52.1(4) 12_556 . ?
O1 K1 O1 106.8(2) 5_665 . ?
O1 K1 O1 150.8(3) 3_655 10_666 ?
O1 K1 O1 106.8(2) 11_656 10_666 ?
O1 K1 O1 106.8(2) 12_556 10_666 ?
O1 K1 O1 52.1(4) 5_665 10_666 ?
O1 K1 O1 99.4(3) . 10_666 ?
C6 O1 Co 111.2(11) . . ?
C6 O1 K1 134.6(11) . . ?
Co O1 K1 114.1(5) . . ?
C3 N1 C1 106.6(6) . . ?
C3 N1 Co 140.9(5) . . ?
C1 N1 Co 112.5(4) . . ?
C3 N2 C2 107.8(6) . . ?
C3 N2 H2C 126.1 . . ?
C2 N2 H2C 126.1 . . ?
N1 C1 C2 102.8(6) . . ?
N1 C1 H1A 111.2 . . ?
C2 C1 H1A 111.2 . . ?
N1 C1 H1B 111.2 . . ?
C2 C1 H1B 111.2 . . ?
H1A C1 H1B 109.1 . . ?
N2 C2 C1 102.8(6) . . ?
N2 C2 H2A 111.2 . . ?
C1 C2 H2A 111.2 . . ?
N2 C2 H2B 111.2 . . ?
C1 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
N1 C3 N2 116.5(6) . . ?
N1 C3 C4 124.4(6) . . ?
N2 C3 C4 118.9(6) . . ?
C5 C4 C5 118.4(7) 5 . ?
C5 C4 C3 120.4(6) 5 . ?
C5 C4 C3 121.1(6) . . ?
C4 C5 C4 121.6(7) 3 . ?
C4 C5 H5A 119.2 3 . ?
C4 C5 H5A 119.2 . . ?
O2 C6 O1 120.3(17) . . ?
O2 C6 C7 123.8(12) . . ?
O1 C6 C7 115.7(16) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F1 F1 P1 77.8(9) 10_666 . ?
F3 F3 P1 71.0(8) 12_566 . ?
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
Co O1 1.991(9) . ?
Co O1 1.991(9) 12_556 ?
Co N1 2.026(5) 12_556 ?
Co N1 2.026(5) . ?
P1 F2 1.502(7) 10_666 ?
P1 F2 1.502(7) . ?
P1 F3 1.510(9) 3_665 ?
P1 F3 1.510(9) 11_556 ?
P1 F3 1.510(10) 10_666 ?
P1 F3 1.510(10) . ?
P1 F3 1.510(9) 5_565 ?
P1 F3 1.510(9) 12_566 ?
P1 F1 1.523(9) 12_566 ?
P1 F1 1.523(9) 5_565 ?
P1 F1 1.523(9) 3_665 ?
P1 F1 1.523(9) 11_556 ?
K1 O1 2.906(9) 3_655 ?
K1 O1 2.906(9) 11_656 ?
K1 O1 2.906(10) 12_556 ?
K1 O1 2.906(10) 5_665 ?
K1 O1 2.906(10) . ?
K1 O1 2.906(10) 10_666 ?
O1 C6 1.168(13) . ?
O2 C6 1.154(15) . ?
N1 C3 1.269(8) . ?
N1 C1 1.504(9) . ?
N2 C3 1.344(9) . ?
N2 C2 1.430(9) . ?
N2 H2C 0.8800 . ?
C1 C2 1.527(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.486(9) . ?
C4 C5 1.386(8) 5 ?
C4 C5 1.399(8) . ?
C5 C4 1.386(8) 3 ?
C5 H5A 0.9500 . ?
C6 C7 1.548(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
F1 F1 0.65(4) 10_666 ?
F3 F3 0.98(4) 12_566 ?
