#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/01/7010151.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_7010151
loop_
_publ_author_name
'Withersby, Matthew A.'
'Blake, Alexander J.'
'Champness, Neil R.'
'Cooke, Paul A.'
'Hubberstey, Peter'
'Realf, Annabel L.'
'Teat, Simon J.'
'Schröder, Martin'
_publ_section_title
;
 Engineering of co-ordination polymers of trans-4,4'-azobis(pyridine)
 and trans-1,2-bis(pyridin-4-yl)ethene: a range of interpenetrated
 network motifs
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3261
_journal_paper_doi               10.1039/b006543i
_journal_year                    2000
_chemical_formula_sum            'C15.5 H13 Cl Co N8 O6'
_chemical_formula_weight         501.72
_chemical_name_common            {[Co2(4-apy)3(NO3)4]CH2Cl2}
_chemical_name_systematic
; 
Cobalt 4,4'-azopyridine Nitrate Complex, Dichloromethane solvate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 119.27(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.802(9)
_cell_length_b                   11.124(4)
_cell_length_c                   20.806(9)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12.5
_cell_volume                     4200(3)
_computing_cell_refinement       'STADI-4 (stoe & cie, 1996a)'
_computing_data_collection       'STADI-4 (stoe & cie, 1996a)'
_computing_data_reduction        'X-RED (stoe & cie, 1996b)'
_computing_molecular_graphics    'SHELXTL/PC (version 5.03)(Sheldrick,1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.462
_diffrn_measured_fraction_theta_max 0.462
_diffrn_measurement_device_type  'STOE STADI-4 FOUR-CIRCLE'
_diffrn_measurement_method       omega-theta
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5502
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        '+/- 4.4'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.8411
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_type   'Psi scans'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    'Riding Model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3609
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0598P)²+60.4364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                2681
_reflns_number_total             3609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006543i.txt
_cod_data_source_block           cobpye
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+60.4364P] 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^)+(0.0598P)^2^+60.4364P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct Methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier Map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometrically Placed ' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C15.50 H13 Cl Co N8 O6'
_cod_database_code               7010151
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.71781(4) 0.88374(7) 0.84279(5) 0.0225(3) Uani 1 d U . .
N1 N 0.6244(3) 0.9897(5) 0.7667(3) 0.0276(11) Uani 1 d U . .
C2 C 0.6236(4) 1.1093(7) 0.7675(4) 0.0363(15) Uani 1 d U . .
H2 H 0.6648 1.1505 0.8052 0.044 Uiso 1 calc R . .
C3 C 0.5644(4) 1.1766(7) 0.7149(4) 0.0458(18) Uani 1 d U . .
H3 H 0.5656 1.2620 0.7167 0.055 Uiso 1 calc R . .
C4 C 0.5037(4) 1.1167(8) 0.6598(4) 0.0421(16) Uani 1 d U . .
C5 C 0.5035(4) 0.9947(8) 0.6592(4) 0.0399(16) Uani 1 d U . .
H5 H 0.4626 0.9511 0.6229 0.048 Uiso 1 calc R . .
C6 C 0.5643(3) 0.9360(7) 0.7128(4) 0.0326(15) Uani 1 d U . .
H6 H 0.5638 0.8507 0.7115 0.039 Uiso 1 calc R . .
N7 N 0.4403(4) 1.1735(7) 0.5950(4) 0.0483(16) Uani 1 d U . .
N10 N 0.6254(3) 0.7659(6) 0.8732(3) 0.0350(13) Uani 1 d U . .
O11 O 0.6422(3) 0.7356(4) 0.8237(3) 0.0408(11) Uani 1 d U . .
O12 O 0.6606(3) 0.8535(5) 0.9131(3) 0.0408(11) Uani 1 d U . .
O13 O 0.5770(3) 0.7145(6) 0.8794(4) 0.0641(18) Uani 1 d U . .
N20 N 0.7560(3) 0.8691(5) 0.7359(3) 0.0332(12) Uani 1 d U . .
O21 O 0.7777(3) 0.9498(4) 0.7878(3) 0.0348(10) Uani 1 d U . .
O22 O 0.7092(3) 0.7961(4) 0.7342(3) 0.0372(10) Uani 1 d U . .
O23 O 0.7803(3) 0.8668(5) 0.6920(3) 0.0539(15) Uani 1 d U . .
N31 N 0.7756(3) 1.0200(5) 0.9272(3) 0.0289(11) Uani 1 d U . .
C32 C 0.8076(3) 1.1145(6) 0.9139(4) 0.0324(14) Uani 1 d U . .
H32 H 0.7982 1.1290 0.8651 0.039 Uiso 1 calc R . .
C33 C 0.8549(4) 1.1927(7) 0.9710(5) 0.0410(16) Uani 1 d U . .
H33 H 0.8763 1.2602 0.9605 0.049 Uiso 1 calc R . .
C34 C 0.8702(4) 1.1695(8) 1.0438(5) 0.0495(18) Uani 1 d U . .
C35 C 0.8382(5) 1.0736(10) 1.0584(5) 0.061(3) Uani 1 d U . .
H35 H 0.8483 1.0562 1.1071 0.073 Uiso 1 calc R . .
C36 C 0.7902(4) 1.0023(8) 0.9989(4) 0.0453(19) Uani 1 d U . .
H36 H 0.7660 0.9377 1.0082 0.054 Uiso 1 calc R . .
N37 N 0.9286(4) 1.2307(7) 1.1120(4) 0.059(2) Uani 1 d U . .
N61 N 0.8066(3) 0.7572(5) 0.8997(3) 0.0327(12) Uani 1 d U . .
C62 C 0.7954(5) 0.6386(7) 0.8865(5) 0.0457(18) Uani 1 d U . .
H62 H 0.7463 0.6114 0.8561 0.055 Uiso 1 calc R . .
C63 C 0.8506(6) 0.5546(8) 0.9143(5) 0.059(2) Uani 1 d U . .
H63 H 0.8393 0.4720 0.9028 0.071 Uiso 1 calc R . .
C64 C 0.9215(5) 0.5897(10) 0.9585(5) 0.060(2) Uani 1 d U . .
C65 C 0.9354(4) 0.7111(10) 0.9731(5) 0.057(2) Uani 1 d U . .
H65 H 0.9844 0.7389 1.0032 0.069 Uiso 1 calc R . .
C66 C 0.8762(4) 0.7929(8) 0.9428(4) 0.0466(18) Uani 1 d U . .
H66 H 0.8860 0.8761 0.9534 0.056 Uiso 1 calc R . .
N67 N 0.9755(4) 0.4723(7) 0.9812(4) 0.0538(16) Uani 1 d U . .
C1 C 0.9309(9) 1.0671(16) 0.8117(8) 0.052(4) Uiso 0.50 d PDU . .
H1A H 0.9436 1.1529 0.8115 0.062 Uiso 0.50 calc PR . .
H1B H 0.8767 1.0608 0.7885 0.062 Uiso 0.50 calc PR . .
Cl1 Cl 0.9618(6) 0.9827(10) 0.7592(7) 0.189(4) Uani 0.50 d PDU . .
Cl2 Cl 0.9705(4) 1.0165(7) 0.9011(6) 0.140(3) Uani 0.50 d PDU . .
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'
Cl Cl 0.1484 0.1585 '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
N61 Co N1 168.6(2) . . y
N61 Co O11 87.4(2) . . ?
N1 Co O11 88.2(2) . . ?
N61 Co N31 91.4(2) . . y
N1 Co N31 98.9(2) . . y
O11 Co N31 137.5(2) . . ?
N61 Co O21 87.3(2) . . ?
N1 Co O21 88.4(2) . . ?
O11 Co O21 134.7(2) . . ?
N31 Co O21 87.5(2) . . ?
N61 Co O12 97.2(2) . . ?
N1 Co O12 89.2(2) . . ?
O11 Co O12 57.12(19) . . ?
N31 Co O12 81.00(19) . . ?
O21 Co O12 167.78(18) . . ?
N61 Co O22 84.3(2) . . ?
N1 Co O22 84.55(19) . . ?
O11 Co O22 78.74(19) . . ?
N31 Co O22 143.4(2) . . ?
O21 Co O22 55.99(18) . . ?
O12 Co O22 135.61(18) . . ?
C2 N1 C6 116.2(6) . . ?
C2 N1 Co 123.3(5) . . ?
C6 N1 Co 120.4(5) . . ?
N1 C2 C3 122.5(7) . . ?
C4 C3 C2 119.0(8) . . ?
C5 C4 C3 118.9(7) . . ?
C5 C4 N7 114.8(7) . . ?
C3 C4 N7 126.0(8) . . ?
C4 C5 C6 118.1(7) . . ?
N1 C6 C5 125.3(7) . . ?
N37 N7 C4 109.4(7) 8_475 . ?
O13 N10 O12 122.6(7) . . ?
O13 N10 O11 121.6(6) . . ?
O12 N10 O11 115.8(6) . . ?
N10 O11 Co 96.3(4) . . ?
N10 O12 Co 90.5(4) . . ?
O23 N20 O22 123.7(6) . . ?
O23 N20 O21 121.4(6) . . ?
O22 N20 O21 114.9(5) . . ?
N20 O21 Co 98.4(4) . . ?
N20 O22 Co 90.6(4) . . ?
C32 N31 C36 117.6(6) . . ?
C32 N31 Co 120.7(5) . . ?
C36 N31 Co 120.9(5) . . ?
N31 C32 C33 121.4(7) . . ?
C34 C33 C32 119.3(7) . . ?
C35 C34 C33 120.2(7) . . ?
C35 C34 N37 113.6(8) . . ?
C33 C34 N37 125.6(8) . . ?
C34 C35 C36 117.5(8) . . ?
N31 C36 C35 124.0(8) . . ?
N7 N37 C34 108.4(8) 8_576 . ?
C66 N61 C62 116.9(7) . . ?
C66 N61 Co 122.0(5) . . ?
C62 N61 Co 120.7(5) . . ?
N61 C62 C63 123.8(9) . . ?
C64 C63 C62 119.9(9) . . ?
C63 C64 C65 118.0(8) . . ?
C63 C64 N67 109.4(9) . . ?
C65 C64 N67 132.6(9) . . ?
C64 C65 C66 119.3(9) . . ?
N61 C66 C65 122.0(9) . . ?
N67 N67 C64 91.4(10) 5_767 . ?
Cl2 C1 Cl1 111.4(10) . . ?
C1 Cl1 Cl1 138.4(9) . 2_756 ?
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 N61 2.159(5) . y
Co N1 2.159(5) . y
Co O11 2.176(5) . y
Co N31 2.182(6) . y
Co O21 2.191(5) . y
Co O12 2.318(5) . y
Co O22 2.387(5) . y
N1 C2 1.330(9) . ?
N1 C6 1.345(8) . ?
C2 C3 1.400(10) . ?
C3 C4 1.392(11) . ?
C4 C5 1.358(12) . ?
C4 N7 1.489(9) . ?
C5 C6 1.373(9) . ?
N7 N37 1.184(10) 8_475 ?
N10 O13 1.219(8) . ?
N10 O12 1.256(8) . ?
N10 O11 1.285(8) . ?
N20 O23 1.242(7) . ?
N20 O22 1.254(7) . ?
N20 O21 1.303(7) . ?
N31 C32 1.344(9) . ?
N31 C36 1.383(9) . ?
C32 C33 1.412(10) . ?
C33 C34 1.412(12) . ?
C34 C35 1.366(13) . ?
C34 N37 1.506(10) . ?
C35 C36 1.397(11) . ?
N37 N7 1.184(10) 8_576 ?
N61 C66 1.337(9) . ?
N61 C62 1.344(9) . ?
C62 C63 1.369(11) . ?
C63 C64 1.360(14) . ?
C64 C65 1.383(15) . ?
C64 N67 1.634(12) . ?
C65 C66 1.409(11) . ?
N67 N67 1.118(13) 5_767 ?
C1 Cl2 1.720(14) . ?
C1 Cl1 1.781(15) . ?
Cl1 Cl1 1.81(2) 2_756 ?
