#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:28:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179580 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/45/4504536.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_4504536
loop_
_publ_author_name
'Cho, Bo-Yeun'
'Min, Dongwon'
'Lee, Soon W.'
_publ_section_title
;
 A Long 3,3‘-Bipyridine-Type Linking Ligand and Its Coordination
 Polymers:  [ZnL(NO3)2], [CoL1.5(NO3)2], and [CoL2(NO3)2]·X
 (L = py-CHN−(CH3)C6H3−C6H3(CH3)−NCH-py); X =
 Benzene, Toluene)
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              342
_journal_paper_doi               10.1021/cg0502845
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C39 H33 Co N8 O6'
_chemical_formula_weight         768.66
_chemical_name_systematic
; 
 ? 
;
_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                 123.124(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.965(3)
_cell_length_b                   19.221(2)
_cell_length_c                   16.016(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.54
_cell_measurement_theta_min      2.13
_cell_volume                     7209.8(16)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6405
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.9013
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'RED               '
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'BLOCK             '
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0531P)²+7.4923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                4244
_reflns_number_total             6272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0502845si20050621_104715.cif
_cod_data_source_block           col1
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7210.0(15)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4504536
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.642433(19) 0.36908(3) 0.83762(3) 0.04284(15) Uani 1 1 d .
O1 O 0.61089(12) 0.44207(16) 0.71664(19) 0.0681(8) Uani 1 1 d .
O2 O 0.54833(11) 0.38665(16) 0.72646(19) 0.0676(8) Uani 1 1 d .
O3 O 0.52126(13) 0.45685(19) 0.6024(2) 0.0959(11) Uani 1 1 d .
O4 O 0.72494(14) 0.39745(17) 0.8347(2) 0.0881(10) Uani 1 1 d .
O5 O 0.73168(11) 0.34169(14) 0.95399(18) 0.0575(7) Uani 1 1 d .
O6 O 0.80835(12) 0.37006(18) 0.9614(2) 0.0869(10) Uani 1 1 d .
N1 N 0.55859(14) 0.42965(19) 0.6793(2) 0.0606(9) Uani 1 1 d .
N2 N 0.75708(13) 0.36956(16) 0.9173(2) 0.0518(7) Uani 1 1 d .
N3 N 0.61746(11) 0.30482(16) 0.91616(18) 0.0463(7) Uani 1 1 d .
N4 N 0.70863(12) 0.29860(16) 1.22724(19) 0.0509(8) Uani 1 1 d .
N5 N 0.51376(13) 0.25280(17) 0.4448(2) 0.0540(8) Uani 1 1 d .
N6 N 0.63625(12) 0.27956(15) 0.75071(18) 0.0451(7) Uani 1 1 d .
C1 C 0.64733(14) 0.30130(19) 1.0155(2) 0.0447(8) Uani 1 1 d .
H1 H 0.6793 0.3296 1.0515 0.054 Uiso 1 1 calc R
C2 C 0.57087(15) 0.2643(2) 0.8660(2) 0.0557(10) Uani 1 1 d .
H2 H 0.5492 0.2663 0.7967 0.067 Uiso 1 1 calc R
C3 C 0.55376(15) 0.2203(2) 0.9116(3) 0.0565(10) Uani 1 1 d .
H3 H 0.5211 0.1934 0.8740 0.068 Uiso 1 1 calc R
C4 C 0.58556(15) 0.2164(2) 1.0140(2) 0.0528(9) Uani 1 1 d .
H4 H 0.5749 0.1861 1.0464 0.063 Uiso 1 1 calc R
C5 C 0.63344(14) 0.25784(19) 1.0682(2) 0.0442(8) Uani 1 1 d .
C6 C 0.66969(15) 0.2546(2) 1.1772(2) 0.0494(9) Uani 1 1 d .
H6 H 0.6638 0.2193 1.2104 0.059 Uiso 1 1 calc R
N7 N 0.65003(11) 0.45399(16) 0.93346(19) 0.0481(7) Uani 1 1 d .
C7 C 0.74664(15) 0.2893(2) 1.3313(2) 0.0478(9) Uani 1 1 d .
N8 N 0.80846(12) 0.50862(16) 1.18214(19) 0.0479(7) Uani 1 1 d .
C8 C 0.77355(17) 0.2265(2) 1.3701(2) 0.0577(10) Uani 1 1 d .
H8 H 0.7631 0.1882 1.3281 0.069 Uiso 1 1 calc R
C9 C 0.81567(16) 0.2191(2) 1.4698(2) 0.0563(10) Uani 1 1 d .
H9 H 0.8337 0.1764 1.4937 0.068 Uiso 1 1 calc R
C10 C 0.83158(15) 0.27545(19) 1.5353(2) 0.0476(9) Uani 1 1 d .
C11 C 0.80312(15) 0.3375(2) 1.4947(2) 0.0532(9) Uani 1 1 d .
H11 H 0.8122 0.3752 1.5373 0.064 Uiso 1 1 calc R
C12 C 0.76176(16) 0.3469(2) 1.3941(2) 0.0519(9) Uani 1 1 d .
C13 C 0.7342(2) 0.4164(2) 1.3535(3) 0.0827(15) Uani 1 1 d .
H13A H 0.7068 0.4126 1.2830 0.124 Uiso 1 1 calc R
H13B H 0.7628 0.4499 1.3660 0.124 Uiso 1 1 calc R
H13C H 0.7152 0.4311 1.3855 0.124 Uiso 1 1 calc R
C14 C 0.37927(15) 0.2307(2) 0.1421(2) 0.0479(9) Uani 1 1 d .
C15 C 0.40727(17) 0.1731(2) 0.1991(2) 0.0589(10) Uani 1 1 d .
H15 H 0.3962 0.1291 0.1709 0.071 Uiso 1 1 calc R
C16 C 0.45154(16) 0.1798(2) 0.2976(2) 0.0586(10) Uani 1 1 d .
H16 H 0.4692 0.1399 0.3346 0.070 Uiso 1 1 calc R
C17 C 0.47035(15) 0.2436(2) 0.3426(2) 0.0487(9) Uani 1 1 d .
C18 C 0.44199(18) 0.3026(2) 0.2871(3) 0.0670(12) Uani 1 1 d .
C19 C 0.39732(18) 0.2943(2) 0.1886(3) 0.0667(12) Uani 1 1 d .
H19 H 0.3785 0.3340 0.1519 0.080 Uiso 1 1 calc R
C20 C 0.4597(3) 0.3742(2) 0.3339(4) 0.132(3) Uani 1 1 d .
H20A H 0.4910 0.3700 0.4021 0.198 Uiso 1 1 calc R
H20B H 0.4281 0.3961 0.3314 0.198 Uiso 1 1 calc R
H20C H 0.4711 0.4020 0.2979 0.198 Uiso 1 1 calc R
C21 C 0.55232(15) 0.2080(2) 0.4918(2) 0.0531(9) Uani 1 1 d .
H21 H 0.5540 0.1703 0.4571 0.064 Uiso 1 1 calc R
C22 C 0.59475(14) 0.21325(19) 0.5993(2) 0.0448(8) Uani 1 1 d .
C23 C 0.63083(16) 0.1586(2) 0.6516(3) 0.0543(9) Uani 1 1 d .
H23 H 0.6294 0.1180 0.6188 0.065 Uiso 1 1 calc R
C24 C 0.66922(16) 0.1648(2) 0.7534(3) 0.0570(10) Uani 1 1 d .
H24 H 0.6939 0.1284 0.7898 0.068 Uiso 1 1 calc R
C25 C 0.67036(15) 0.2249(2) 0.7994(2) 0.0497(9) Uani 1 1 d .
H25 H 0.6960 0.2283 0.8680 0.060 Uiso 1 1 calc R
C26 C 0.59962(14) 0.2729(2) 0.6528(2) 0.0474(9) Uani 1 1 d .
H26 H 0.5758 0.3103 0.6179 0.057 Uiso 1 1 calc R
C27 C 0.70069(14) 0.47566(18) 1.0103(2) 0.0463(8) Uani 1 1 d .
H27 H 0.7333 0.4619 1.0126 0.056 Uiso 1 1 calc R
C28 C 0.60359(15) 0.4756(2) 0.9299(3) 0.0600(10) Uani 1 1 d .
H28 H 0.5680 0.4615 0.8767 0.072 Uiso 1 1 calc R
C29 C 0.60621(16) 0.5179(2) 1.0019(3) 0.0707(12) Uani 1 1 d .
H29 H 0.5729 0.5323 0.9966 0.085 Uiso 1 1 calc R
C30 C 0.65867(15) 0.5386(2) 1.0816(3) 0.0598(10) Uani 1 1 d .
H30 H 0.6612 0.5665 1.1312 0.072 Uiso 1 1 calc R
C31 C 0.70756(14) 0.51759(18) 1.0872(2) 0.0437(8) Uani 1 1 d .
C32 C 0.76440(14) 0.53188(19) 1.1741(2) 0.0494(9) Uani 1 1 d .
H32 H 0.7680 0.5592 1.2253 0.059 Uiso 1 1 calc R
C33 C 0.86316(13) 0.51271(18) 1.2733(2) 0.0430(8) Uani 1 1 d .
C34 C 0.87172(15) 0.5349(2) 1.3633(2) 0.0530(9) Uani 1 1 d .
H34 H 0.8412 0.5530 1.3643 0.064 Uiso 1 1 calc R
C35 C 0.92436(14) 0.53044(19) 1.4503(2) 0.0498(9) Uani 1 1 d .
H35 H 0.9288 0.5457 1.5093 0.060 Uiso 1 1 calc R
C36 C 0.97143(13) 0.50365(18) 1.4526(2) 0.0425(8) Uani 1 1 d .
C37 C 0.96199(14) 0.4832(2) 1.3616(2) 0.0531(10) Uani 1 1 d .
H37 H 0.9927 0.4658 1.3606 0.064 Uiso 1 1 calc R
C38 C 0.90939(14) 0.4873(2) 1.2723(2) 0.0489(9) Uani 1 1 d .
C39 C 0.90193(17) 0.4629(3) 1.1762(3) 0.0783(14) Uani 1 1 d .
H39A H 0.8630 0.4695 1.1222 0.117 Uiso 1 1 calc R
H39B H 0.9115 0.4144 1.1816 0.117 Uiso 1 1 calc R
H39C H 0.9266 0.4891 1.1637 0.117 Uiso 1 1 calc R
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'
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_3
N3 Co1 O1 143.38(11) .
N3 Co1 N6 88.98(11) .
O1 Co1 N6 95.17(11) .
N3 Co1 N7 87.44(11) .
O1 Co1 N7 88.86(11) .
N6 Co1 N7 175.93(10) .
N3 Co1 O5 86.99(10) .
O1 Co1 O5 129.20(10) .
N6 Co1 O5 90.55(10) .
N7 Co1 O5 87.35(10) .
N3 Co1 O2 86.31(10) .
O1 Co1 O2 57.62(10) .
N6 Co1 O2 87.86(10) .
N7 Co1 O2 93.82(10) .
O5 Co1 O2 173.14(10) .
N3 Co1 O4 140.52(10) .
O1 Co1 O4 76.07(10) .
N6 Co1 O4 84.70(11) .
N7 Co1 O4 96.87(11) .
O5 Co1 O4 54.25(9) .
O2 Co1 O4 132.14(10) .
N1 O1 Co1 95.9(2) .
N1 O2 Co1 91.3(2) .
N2 O4 Co1 91.4(2) .
N2 O5 Co1 99.8(2) .
O3 N1 O2 122.8(4) .
O3 N1 O1 122.0(4) .
O2 N1 O1 115.2(3) .
O6 N2 O4 123.9(4) .
O6 N2 O5 121.6(3) .
O4 N2 O5 114.5(3) .
C1 N3 C2 117.0(3) .
C1 N3 Co1 122.6(2) .
C2 N3 Co1 120.3(2) .
C6 N4 C7 119.7(3) .
C21 N5 C17 121.2(3) .
C26 N6 C25 116.9(3) .
C26 N6 Co1 125.2(2) .
C25 N6 Co1 117.8(2) .
N3 C1 C5 123.8(3) .
N3 C2 C3 123.2(3) .
C2 C3 C4 119.0(3) .
C3 C4 C5 119.4(3) .
C4 C5 C1 117.6(3) .
C4 C5 C6 121.8(3) .
C1 C5 C6 120.6(3) .
N4 C6 C5 121.6(3) .
C28 N7 C27 117.3(3) .
C28 N7 Co1 119.2(2) .
C27 N7 Co1 122.0(2) .
C8 C7 C12 119.6(3) .
C8 C7 N4 121.0(3) .
C12 C7 N4 119.0(3) .
C32 N8 C33 122.1(3) .
C7 C8 C9 121.5(4) .
C8 C9 C10 120.6(4) .
C11 C10 C9 116.7(3) .
C11 C10 C14 122.1(3) 8_557
C9 C10 C14 121.2(3) 8_557
C10 C11 C12 123.9(3) .
C11 C12 C7 117.6(3) .
C11 C12 C13 121.6(3) .
C7 C12 C13 120.7(3) .
C15 C14 C19 116.7(3) .
C15 C14 C10 121.7(3) 8_454
C19 C14 C10 121.6(3) 8_454
C14 C15 C16 121.0(4) .
C17 C16 C15 122.0(4) .
C16 C17 C18 118.1(3) .
C16 C17 N5 123.9(3) .
C18 C17 N5 117.7(3) .
C19 C18 C17 118.6(4) .
C19 C18 C20 121.0(4) .
C17 C18 C20 120.4(4) .
C14 C19 C18 123.6(4) .
N5 C21 C22 122.3(3) .
C23 C22 C26 117.4(3) .
C23 C22 C21 121.0(3) .
C26 C22 C21 121.5(3) .
C22 C23 C24 119.4(4) .
C25 C24 C23 119.0(4) .
N6 C25 C24 123.3(3) .
N6 C26 C22 123.9(3) .
N7 C27 C31 123.9(3) .
N7 C28 C29 122.8(3) .
C30 C29 C28 119.2(4) .
C29 C30 C31 119.5(3) .
C30 C31 C27 117.2(3) .
C30 C31 C32 122.2(3) .
C27 C31 C32 120.3(3) .
N8 C32 C31 122.0(3) .
C38 C33 C34 119.0(3) .
C38 C33 N8 116.9(3) .
C34 C33 N8 123.9(3) .
C35 C34 C33 121.0(3) .
C34 C35 C36 121.6(3) .
C37 C36 C35 116.2(3) .
C37 C36 C36 121.7(4) 5_768
C35 C36 C36 122.2(3) 5_768
C38 C37 C36 123.7(3) .
C37 C38 C33 118.5(3) .
C37 C38 C39 120.8(3) .
C33 C38 C39 120.6(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 2.134(3) .
Co1 O1 2.152(3) .
Co1 N6 2.160(3) .
Co1 N7 2.170(3) .
Co1 O5 2.213(3) .
Co1 O2 2.256(3) .
Co1 O4 2.396(3) .
O1 N1 1.264(4) .
O2 N1 1.254(4) .
O3 N1 1.214(4) .
O4 N2 1.244(4) .
O5 N2 1.262(4) .
O6 N2 1.203(4) .
N3 C1 1.335(4) .
N3 C2 1.344(4) .
N4 C6 1.260(4) .
N4 C7 1.416(4) .
N5 C21 1.258(5) .
N5 C17 1.419(4) .
N6 C26 1.330(4) .
N6 C25 1.345(4) .
C1 C5 1.385(5) .
C2 C3 1.364(5) .
C3 C4 1.376(5) .
C4 C5 1.382(5) .
C5 C6 1.465(4) .
N7 C28 1.335(4) .
N7 C27 1.338(4) .
C7 C8 1.378(5) .
C7 C12 1.398(5) .
N8 C32 1.250(4) .
N8 C33 1.427(4) .
C8 C9 1.378(5) .
C9 C10 1.400(5) .
C10 C11 1.383(5) .
C10 C14 1.493(4) 8_557
C11 C12 1.389(4) .
C12 C13 1.501(5) .
C14 C15 1.374(5) .
C14 C19 1.377(5) .
C14 C10 1.492(4) 8_454
C15 C16 1.379(5) .
C16 C17 1.373(5) .
C17 C18 1.392(5) .
C18 C19 1.385(5) .
C18 C20 1.516(6) .
C21 C22 1.467(4) .
C22 C23 1.377(5) .
C22 C26 1.392(5) .
C23 C24 1.382(5) .
C24 C25 1.362(5) .
C27 C31 1.395(4) .
C28 C29 1.380(5) .
C29 C30 1.376(5) .
C30 C31 1.380(5) .
C31 C32 1.456(4) .
C33 C38 1.390(5) .
C33 C34 1.392(4) .
C34 C35 1.369(5) .
C35 C36 1.395(5) .
C36 C37 1.388(4) .
C36 C36 1.492(6) 5_768
C37 C38 1.385(5) .
C38 C39 1.511(4) .
