#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:33:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179334 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/31/4323120.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_4323120
loop_
_publ_author_name
'Ok-Sang Jung'
'Sung Ho Park'
'Kwan Mook Kim'
'Ho G. Jang'
_publ_contact_author
;
      Dr. Ok-Sang Jung
      Inorganic Chemistry Lab
      Korea Institute of Science and Technology
      P.O. Box 131, Cheongryang
      Seoul 130-650, Korea.
;
_publ_contact_author_email       kkmook@kistmail.kist.re.kr
_publ_contact_author_fax         82-02-958-5089
_publ_contact_author_phone       82-02-958-5081
_publ_section_title
;
 Solvent-Dependent Structures of Co(NO3)2 with 1,2-Bis(4-pyridyl)ethylene.
 Interconversion of Molecular Ladders versus Mononuclear Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5781
_journal_page_last               5785
_journal_paper_doi               10.1021/ic980278g
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C21 H18 Cl9 Co N5 O6'
_chemical_formula_weight         814.38
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                110.41(3)
_cell_angle_beta                 109.06(3)
_cell_angle_gamma                97.20(3)
_cell_formula_units_Z            2
_cell_length_a                   10.415(4)
_cell_length_b                   13.425(4)
_cell_length_c                   14.212(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1694.9(12)
_computing_cell_refinement       VAX(CAD4)
_computing_data_collection       VAX(CAD4)
_computing_data_reduction        VAX(SDP)
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       w/2theta
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3402
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_time  '45 sec'
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             814
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.118
_refine_ls_goodness_of_fit_obs   1.124
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         3186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_restrained_S_obs      1.124
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_obs          0.0888
_refine_ls_shift/esd_max         0.314
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1706P)²+1.6062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2215
_refine_ls_wR_factor_obs         0.2197
_reflns_number_observed          3104
_reflns_number_total             3186
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980278g_1.cif
_cod_data_source_block           '[Co(NO3)2(bpee)1.5*3CHCl3]n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1706P)^2^+1.6062P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1706P)^2^+1.6062P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1694.9(10)
_cod_database_code               4323120
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co Co 0.18062(12) 0.19475(8) 0.37481(10) 0.0353(4) Uani 1 d . .
O1 O 0.0940(7) 0.2574(5) 0.4946(5) 0.052(2) Uani 1 d . .
O2 O 0.3193(8) 0.3104(6) 0.5767(6) 0.062(2) Uani 1 d . .
O3 O 0.1897(9) 0.3543(6) 0.6669(6) 0.074(2) Uani 1 d . .
O4 O 0.2471(8) 0.1142(7) 0.2413(7) 0.074(2) Uani 1 d . .
O5 O 0.4072(9) 0.2034(6) 0.3981(7) 0.072(2) Uani 1 d . .
O6 O 0.4598(10) 0.1005(8) 0.2693(8) 0.097(3) Uani 1 d . .
N1 N 0.2012(9) 0.3089(5) 0.5822(6) 0.043(2) Uani 1 d . .
N2 N 0.3766(10) 0.1375(7) 0.3011(9) 0.060(2) Uani 1 d . .
N3 N -0.0318(7) 0.1302(5) 0.2534(6) 0.036(2) Uani 1 d . .
N4 N 0.2029(7) 0.3521(5) 0.3666(6) 0.039(2) Uani 1 d . .
N5 N 0.1858(7) 0.0521(5) 0.4125(6) 0.043(2) Uani 1 d . .
C1 C -0.1425(10) 0.1121(7) 0.2735(8) 0.050(2) Uani 1 d . .
H1 H -0.1286(10) 0.1337(7) 0.3465(8) 0.060 Uiso 1 calc R .
C2 C -0.2771(10) 0.0645(10) 0.1984(10) 0.067(3) Uani 1 d . .
H2 H -0.3507(10) 0.0540(10) 0.2203(10) 0.081 Uiso 1 calc R .
C3 C -0.3031(12) 0.0321(10) 0.0897(10) 0.077(4) Uani 1 d . .
C4 C -0.1879(12) 0.0517(11) 0.0653(9) 0.076(3) Uani 1 d . .
H4 H -0.1990(12) 0.0306(11) -0.0072(9) 0.091 Uiso 1 calc R .
C5 C -0.0559(11) 0.1027(9) 0.1485(9) 0.060(3) Uani 1 d . .
H5 H 0.0200(11) 0.1187(9) 0.1305(9) 0.072 Uiso 1 calc R .
C6 C -0.4512(16) -0.0308(16) 0.0019(13) 0.139(7) Uani 1 d . .
H6 H -0.4742(16) -0.1047(16) -0.0454(13) 0.166 Uiso 1 calc R .
C7 C 0.3238(10) 0.4107(6) 0.3780(8) 0.048(2) Uani 1 d . .
H7 H 0.3996(10) 0.3799(6) 0.3836(8) 0.058 Uiso 1 calc R .
C8 C 0.3411(10) 0.5165(7) 0.3818(8) 0.052(2) Uani 1 d . .
H8 H 0.4283(10) 0.5558(7) 0.3918(8) 0.063 Uiso 1 calc R .
C9 C 0.2306(10) 0.5633(6) 0.3709(7) 0.044(2) Uani 1 d . .
C10 C 0.1054(10) 0.5020(7) 0.3602(9) 0.055(3) Uani 1 d . .
H10 H 0.0283(10) 0.5312(7) 0.3549(9) 0.066 Uiso 1 calc R .
C11 C 0.0951(10) 0.3975(6) 0.3575(9) 0.053(3) Uani 1 d . .
H11 H 0.0097(10) 0.3570(6) 0.3490(9) 0.064 Uiso 1 calc R .
C12 C 0.2436(13) 0.6779(7) 0.3728(9) 0.064(3) Uani 1 d . .
H12 H 0.2668(13) 0.6975(7) 0.3226(9) 0.077 Uiso 1 calc R .
C13 C 0.0776(11) -0.0379(8) 0.3604(11) 0.072(4) Uani 1 d . .
H13 H -0.0053(11) -0.0379(8) 0.3091(11) 0.087 Uiso 1 calc R .
C14 C 0.0844(11) -0.1322(8) 0.3799(10) 0.072(3) Uani 1 d . .
H14 H 0.0049(11) -0.1921(8) 0.3440(10) 0.086 Uiso 1 calc R .
C15 C 0.2054(9) -0.1383(6) 0.4507(7) 0.041(2) Uani 1 d . .
C16 C 0.3162(11) -0.0423(7) 0.5071(9) 0.064(3) Uani 1 d . .
H16 H 0.3996(11) -0.0387(7) 0.5604(9) 0.077 Uiso 1 calc R .
C17 C 0.3006(11) 0.0471(7) 0.4830(9) 0.062(3) Uani 1 d . .
H17 H 0.3776(11) 0.1091(7) 0.5195(9) 0.075 Uiso 1 calc R .
C18 C 0.2151(10) -0.2432(6) 0.4645(8) 0.050(2) Uani 1 d . .
H18 H 0.2050(10) -0.2576(6) 0.5216(8) 0.060 Uiso 1 calc R .
Cl1 Cl 0.9447(11) 0.6308(8) -0.0908(6) 0.231(4) Uani 1 d . .
Cl2 Cl 0.8998(9) 0.6241(6) 0.0941(6) 0.203(3) Uani 1 d . .
Cl3 Cl 0.9030(16) 0.8128(11) 0.0472(12) 0.154(4) Uani 0.50 d P 1
Cl3A Cl 1.0458(27) 0.8328(12) 0.1004(13) 0.209(7) Uani 0.50 d P 2
C30 C 0.9962(45) 0.6914(22) 0.0386(21) 0.264(20) Uani 1 d . .
H30A H 1.0988(45) 0.7155(22) 0.0794(21) 0.317 Uiso 0.50 calc PR 1
H30B H 1.0872(45) 0.6748(22) 0.0635(21) 0.317 Uiso 0.50 calc PR 2
Cl4 Cl 0.6288(11) 0.7664(11) 0.1615(10) 0.268(5) Uani 1 d . .
Cl5 Cl 0.3743(20) 0.6018(12) 0.1365(13) 0.157(5) Uani 0.50 d P 1
Cl5A Cl 0.4665(37) 0.5930(17) 0.0945(18) 0.349(22) Uani 0.50 d P 2
Cl6 Cl 0.4087(8) 0.8202(6) 0.2157(6) 0.192(3) Uani 1 d . .
C40 C -0.5038(29) 0.2788(16) -0.1999(15) 0.169(10) Uani 1 d . .
H40A H -0.5551(29) 0.2729(16) -0.2738(15) 0.203 Uiso 0.50 calc PR 1
H40B H -0.5495(29) 0.2825(16) -0.2703(15) 0.203 Uiso 0.50 calc PR 2
Cl7 Cl -0.2966(5) 0.3994(4) 0.3537(3) 0.1150(14) Uani 1 d . 2
Cl8 Cl -0.2755(5) 0.3439(4) 0.1466(3) 0.122(2) Uani 1 d . 2
Cl9 Cl -0.5488(4) 0.3250(4) 0.1569(4) 0.125(2) Uani 1 d . 2
C50 C -0.3730(15) 0.3945(10) 0.2195(11) 0.088(4) Uani 1 d . 2
H50 H -0.3666(15) 0.4708(10) 0.2278(11) 0.106 Uiso 1 calc R 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 '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'
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
N4 Co N3 93.1(2) . . ?
N4 Co O1 87.5(3) . . ?
N3 Co O1 87.4(3) . . ?
N4 Co N5 169.8(3) . . ?
N3 Co N5 96.0(2) . . ?
O1 Co N5 88.3(3) . . ?
N4 Co O4 96.4(3) . . ?
N3 Co O4 87.0(3) . . ?
O1 Co O4 173.3(3) . . ?
N5 Co O4 88.7(3) . . ?
N4 Co O5 90.5(3) . . ?
N3 Co O5 143.0(3) . . ?
O1 Co O5 129.5(3) . . ?
N5 Co O5 85.0(3) . . ?
O4 Co O5 56.0(3) . . ?
N1 O1 Co 103.4(5) . . ?
N2 O4 Co 96.4(6) . . ?
N2 O5 Co 94.2(6) . . ?
O3 N1 O2 122.2(8) . . ?
O3 N1 O1 120.6(9) . . ?
O2 N1 O1 117.2(8) . . ?
O6 N2 O5 123.7(11) . . ?
O6 N2 O4 123.7(11) . . ?
O5 N2 O4 112.5(9) . . ?
C1 N3 C5 115.3(8) . . ?
C1 N3 Co 124.6(6) . . ?
C5 N3 Co 120.0(6) . . ?
C7 N4 C11 117.8(7) . . ?
C7 N4 Co 122.5(5) . . ?
C11 N4 Co 119.5(6) . . ?
C17 N5 C13 116.3(7) . . ?
C17 N5 Co 121.2(5) . . ?
C13 N5 Co 122.3(6) . . ?
N3 C1 C2 126.3(10) . . ?
C1 C2 C3 119.0(10) . . ?
C2 C3 C4 116.3(10) . . ?
C2 C3 C6 120.7(13) . . ?
C4 C3 C6 122.8(13) . . ?
C3 C4 C5 119.8(11) . . ?
N3 C5 C4 123.2(10) . . ?
C6 C6 C3 114.9(18) 2_455 . ?
N4 C7 C8 122.4(8) . . ?
C9 C8 C7 120.3(8) . . ?
C8 C9 C10 116.9(7) . . ?
C8 C9 C12 122.4(8) . . ?
C10 C9 C12 120.7(8) . . ?
C11 C10 C9 119.9(8) . . ?
N4 C11 C10 122.6(8) . . ?
C18 C12 C9 113.2(7) 1_565 . ?
N5 C13 C14 122.2(9) . . ?
C15 C14 C13 121.4(9) . . ?
C14 C15 C16 115.7(7) . . ?
C14 C15 C18 120.9(8) . . ?
C16 C15 C18 123.4(8) . . ?
C17 C16 C15 119.1(9) . . ?
N5 C17 C16 125.3(9) . . ?
C15 C18 C12 110.4(7) . 1_545 ?
Cl1 C30 Cl3A 119.0(15) . . ?
Cl1 C30 Cl2 113.9(19) . . ?
Cl3A C30 Cl2 115.7(20) . . ?
Cl1 C30 Cl3 99.1(17) . . ?
Cl2 C30 Cl3 96.8(20) . . ?
C40 Cl4 Cl5A 47.1(12) 2_565 . ?
C40 Cl5A Cl4 45.5(9) 2_565 . ?
Cl4 C40 Cl5 130.2(15) 2_565 2_565 ?
Cl4 C40 Cl6 106.0(10) 2_565 2_565 ?
Cl5 C40 Cl6 102.1(17) 2_565 2_565 ?
Cl4 C40 Cl5A 87.4(17) 2_565 2_565 ?
Cl6 C40 Cl5A 131.6(18) 2_565 2_565 ?
Cl8 C50 Cl9 114.4(8) . . ?
Cl8 C50 Cl7 109.9(8) . . ?
Cl9 C50 Cl7 111.0(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
Co N4 2.144(6) . ?
Co N3 2.146(7) . ?
Co O1 2.148(7) . ?
Co N5 2.163(6) . ?
Co O4 2.206(8) . ?
Co O5 2.255(9) . ?
O1 N1 1.254(9) . ?
O2 N1 1.256(10) . ?
O3 N1 1.198(10) . ?
O4 N2 1.264(11) . ?
O5 N2 1.255(12) . ?
O6 N2 1.187(11) . ?
N3 C1 1.289(11) . ?
N3 C5 1.331(12) . ?
N4 C7 1.327(11) . ?
N4 C11 1.334(11) . ?
N5 C17 1.313(11) . ?
N5 C13 1.330(11) . ?
C1 C2 1.355(13) . ?
C2 C3 1.37(2) . ?
C3 C4 1.37(2) . ?
C3 C6 1.53(2) . ?
C4 C5 1.376(14) . ?
C6 C6 1.39(3) 2_455 ?
C7 C8 1.388(11) . ?
C8 C9 1.370(13) . ?
C9 C10 1.384(13) . ?
C9 C12 1.517(10) . ?
C10 C11 1.380(11) . ?
C12 C18 1.509(14) 1_565 ?
C13 C14 1.392(12) . ?
C14 C15 1.365(13) . ?
C15 C16 1.393(12) . ?
C15 C18 1.499(9) . ?
C16 C17 1.372(11) . ?
C18 C12 1.509(14) 1_545 ?
Cl1 C30 1.59(3) . ?
Cl2 C30 1.80(3) . ?
Cl3 C30 1.99(4) . ?
Cl3A C30 1.71(3) . ?
Cl4 C40 1.69(2) 2_565 ?
Cl4 Cl5A 2.37(3) . ?
Cl5 C40 1.69(3) 2_565 ?
Cl5A C40 1.74(3) 2_565 ?
Cl6 C40 1.75(3) 2_565 ?
C40 Cl4 1.69(2) 2_565 ?
C40 Cl5 1.69(3) 2_565 ?
C40 Cl6 1.75(3) 2_565 ?
C40 Cl5A 1.74(3) 2_565 ?
Cl7 C50 1.783(14) . ?
Cl8 C50 1.713(15) . ?
Cl9 C50 1.715(14) . ?
