#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:28:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179580 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/45/4504537.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_4504537
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            'C59 H52 Co N10 O6'
_chemical_formula_weight         1056.04
_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                 128.103(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.346(6)
_cell_length_b                   16.164(4)
_cell_length_c                   16.745(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.31
_cell_measurement_theta_min      3.07
_cell_volume                     5185(3)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4638
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_correction_T_min  0.7371
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'YELLOW            '
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'BLOCK             '
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0002(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0701
_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)+(0.0918P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1964
_reflns_number_gt                2460
_reflns_number_total             4528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0502845si20050621_104715.cif
_cod_data_source_block           by168t
_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        5185(2)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4504537
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 0.0000 0.5000 0.0000 0.0324(3) Uani 1 2 d S
N1 N 0.1047(2) 0.4503(3) 0.1234(3) 0.0374(10) Uani 1 1 d .
N2 N 0.2606(2) 0.3708(3) 0.4733(3) 0.0470(12) Uani 1 1 d .
N3 N 0.3673(3) 0.2951(3) 1.1451(3) 0.0507(13) Uani 1 1 d .
N4 N 0.0416(2) 0.6233(3) 0.0629(3) 0.0364(10) Uani 1 1 d .
C1 C 0.1580(3) 0.4567(4) 0.1203(4) 0.0546(16) Uani 1 1 d .
H1 H 0.1488 0.4770 0.0611 0.066 Uiso 1 1 calc R
C2 C 0.2251(3) 0.4356(5) 0.1984(4) 0.067(2) Uani 1 1 d .
H2 H 0.2598 0.4409 0.1911 0.080 Uiso 1 1 calc R
C3 C 0.2417(3) 0.4062(4) 0.2885(4) 0.0575(17) Uani 1 1 d .
H3 H 0.2873 0.3921 0.3429 0.069 Uiso 1 1 calc R
C4 C 0.1874(3) 0.3985(3) 0.2946(4) 0.0410(13) Uani 1 1 d .
C5 C 0.1208(3) 0.4201(3) 0.2112(3) 0.0370(13) Uani 1 1 d .
H5 H 0.0848 0.4134 0.2155 0.044 Uiso 1 1 calc R
C6 C 0.2004(3) 0.3718(4) 0.3886(4) 0.0458(14) Uani 1 1 d .
H6 H 0.1627 0.3549 0.3858 0.055 Uiso 1 1 calc R
C7 C 0.2702(3) 0.3514(3) 0.5643(4) 0.0407(13) Uani 1 1 d .
C8 C 0.3376(3) 0.3328(4) 0.6486(4) 0.0462(15) Uani 1 1 d .
C9 C 0.3493(3) 0.3197(4) 0.7400(4) 0.0459(14) Uani 1 1 d .
H9 H 0.3943 0.3063 0.7967 0.055 Uiso 1 1 calc R
C10 C 0.2977(3) 0.3255(3) 0.7515(4) 0.0393(13) Uani 1 1 d .
C11 C 0.2310(3) 0.3424(4) 0.6652(4) 0.0522(16) Uani 1 1 d .
H11 H 0.1946 0.3447 0.6691 0.063 Uiso 1 1 calc R
C12 C 0.2174(3) 0.3560(4) 0.5733(4) 0.0540(17) Uani 1 1 d .
H12 H 0.1722 0.3685 0.5166 0.065 Uiso 1 1 calc R
C13 C 0.3142(3) 0.3143(3) 0.8532(4) 0.0419(13) Uani 1 1 d .
C14 C 0.3662(3) 0.2616(4) 0.9248(4) 0.0544(17) Uani 1 1 d .
H14 H 0.3904 0.2306 0.9088 0.065 Uiso 1 1 calc R
C15 C 0.3832(3) 0.2537(4) 1.0188(4) 0.0579(17) Uani 1 1 d .
H15 H 0.4186 0.2175 1.0654 0.069 Uiso 1 1 calc R
C16 C 0.3483(3) 0.2991(4) 1.0463(4) 0.0466(15) Uani 1 1 d .
C17 C 0.2964(3) 0.3542(3) 0.9769(4) 0.0465(14) Uani 1 1 d .
C18 C 0.2790(3) 0.3601(3) 0.8805(4) 0.0437(14) Uani 1 1 d .
H18 H 0.2431 0.3954 0.8330 0.052 Uiso 1 1 calc R
C19 C 0.3964(3) 0.3257(5) 0.6417(5) 0.080(2) Uani 1 1 d .
H19A H 0.4388 0.3120 0.7072 0.120 Uiso 1 1 calc R
H19B H 0.4021 0.3775 0.6196 0.120 Uiso 1 1 calc R
H19C H 0.3856 0.2832 0.5940 0.120 Uiso 1 1 calc R
C20 C 0.2592(4) 0.4071(4) 1.0048(5) 0.0669(19) Uani 1 1 d .
H20A H 0.2244 0.4402 0.9475 0.100 Uiso 1 1 calc R
H20B H 0.2923 0.4424 1.0606 0.100 Uiso 1 1 calc R
H20C H 0.2372 0.3721 1.0239 0.100 Uiso 1 1 calc R
C21 C 0.3848(3) 0.2266(4) 1.1905(4) 0.0503(15) Uani 1 1 d .
H21 H 0.3818 0.1798 1.1558 0.060 Uiso 1 1 calc R
C22 C 0.0903(3) 0.7162(4) 0.2047(4) 0.0452(14) Uani 1 1 d .
C23 C 0.0845(3) 0.7813(4) 0.1466(4) 0.0521(16) Uani 1 1 d .
H23 H 0.0983 0.8343 0.1737 0.063 Uiso 1 1 calc R
C24 C 0.0581(3) 0.7665(4) 0.0482(4) 0.0497(15) Uani 1 1 d .
H24 H 0.0542 0.8093 0.0078 0.060 Uiso 1 1 calc R
C25 C 0.0375(3) 0.6876(3) 0.0096(4) 0.0404(13) Uani 1 1 d .
H25 H 0.0199 0.6786 -0.0573 0.049 Uiso 1 1 calc R
C26 C 0.0690(3) 0.6385(3) 0.1602(4) 0.0411(13) Uani 1 1 d .
H26 H 0.0740 0.5944 0.1998 0.049 Uiso 1 1 calc R
O1 O 0.0287(2) 0.5117(4) -0.0936(3) 0.0814(16) Uani 1 1 d .
O2 O 0.0899(3) 0.5019(4) -0.1457(4) 0.1056(19) Uani 1 1 d .
N5 N 0.0554(3) 0.5114(7) -0.1280(4) 0.115(4) Uani 1 1 d .
O3 O 0.0429(5) 0.6055(6) -0.1550(7) 0.080(3) Uani 0.562(10) 1 d P
O3A O 0.0518(8) 0.4113(8) -0.1276(14) 0.127(7) Uani 0.438(10) 1 d P
C27 C 0.0513(7) 0.0162(7) -0.0069(10) 0.147(4) Uiso 1 1 d .
H27 H 0.0882 0.0278 -0.0081 0.177 Uiso 1 1 calc R
C28 C 0.0643(6) 0.0091(6) 0.0820(8) 0.124(3) Uiso 1 1 d .
H28 H 0.1107 0.0154 0.1388 0.148 Uiso 1 1 calc R
C29 C 0.0169(8) -0.0067(9) 0.1008(12) 0.172(5) Uiso 1 1 d .
C30 C 0.0121(13) -0.0260(17) 0.1737(19) 0.185(11) Uiso 0.50 1 d P
H30A H 0.0574 -0.0219 0.2386 0.278 Uiso 0.50 1 calc PR
H30B H -0.0050 -0.0815 0.1637 0.278 Uiso 0.50 1 calc PR
H30C H -0.0194 0.0116 0.1713 0.278 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'
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_1
_geom_angle_site_symmetry_3
O1 Co1 O1 180.0(4) 5_565 .
O1 Co1 N4 90.52(19) 5_565 5_565
O1 Co1 N4 89.48(19) . 5_565
O1 Co1 N4 89.48(19) 5_565 .
O1 Co1 N4 90.52(19) . .
N4 Co1 N4 180.0(3) 5_565 .
O1 Co1 N1 89.54(16) 5_565 .
O1 Co1 N1 90.46(16) . .
N4 Co1 N1 92.44(15) 5_565 .
N4 Co1 N1 87.56(15) . .
O1 Co1 N1 90.46(16) 5_565 5_565
O1 Co1 N1 89.54(16) . 5_565
N4 Co1 N1 87.56(15) 5_565 5_565
N4 Co1 N1 92.44(15) . 5_565
N1 Co1 N1 180.0(2) . 5_565
C1 N1 C5 115.6(5) . .
C1 N1 Co1 121.4(3) . .
C5 N1 Co1 122.6(3) . .
C6 N2 C7 120.9(5) . .
C21 N3 C16 119.3(5) . .
C25 N4 C26 116.4(4) . .
C25 N4 Co1 124.5(3) . .
C26 N4 Co1 119.0(3) . .
N1 C1 C2 124.2(5) . .
C1 C2 C3 120.2(6) . .
C2 C3 C4 117.3(6) . .
C5 C4 C3 118.6(5) . .
C5 C4 C6 120.0(5) . .
C3 C4 C6 121.3(5) . .
N1 C5 C4 124.1(5) . .
N2 C6 C4 122.7(5) . .
C8 C7 C12 119.7(5) . .
C8 C7 N2 116.5(5) . .
C12 C7 N2 123.6(5) . .
C7 C8 C9 117.6(5) . .
C7 C8 C19 121.5(5) . .
C9 C8 C19 120.9(5) . .
C10 C9 C8 123.8(5) . .
C11 C10 C9 116.7(5) . .
C11 C10 C13 122.0(5) . .
C9 C10 C13 121.3(5) . .
C12 C11 C10 121.2(5) . .
C11 C12 C7 120.9(5) . .
C14 C13 C18 117.4(5) . .
C14 C13 C10 121.5(5) . .
C18 C13 C10 121.1(5) . .
C15 C14 C13 121.7(6) . .
C14 C15 C16 121.2(6) . .
C17 C16 C15 119.1(5) . .
C17 C16 N3 118.5(5) . .
C15 C16 N3 122.3(5) . .
C16 C17 C18 118.7(5) . .
C16 C17 C20 120.9(5) . .
C18 C17 C20 120.4(5) . .
C17 C18 C13 122.0(5) . .
N3 C21 C22 123.9(5) . 8_547
C23 C22 C26 118.0(5) . .
C23 C22 C21 122.8(5) . 8_557
C26 C22 C21 119.1(5) . 8_557
C24 C23 C22 118.8(5) . .
C23 C24 C25 119.4(5) . .
N4 C25 C24 123.5(5) . .
N4 C26 C22 123.8(5) . .
N5 O1 Co1 166.5(5) . .
O2 N5 O1 166.1(10) . .
O2 N5 O3 96.2(9) . .
O1 N5 O3 94.2(8) . .
O2 N5 O3A 85.0(9) . .
O1 N5 O3A 87.2(8) . .
O3 N5 O3A 166.3(8) . .
C28 C27 C29 122.7(12) . 5
C27 C28 C29 127.9(12) . .
C30 C29 C28 143.3(19) . .
C30 C29 C27 106.6(17) . 5
C28 C29 C27 109.4(13) . 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.082(4) 5_565
Co1 O1 2.082(4) .
Co1 N4 2.189(4) 5_565
Co1 N4 2.189(4) .
Co1 N1 2.216(4) .
Co1 N1 2.216(4) 5_565
N1 C1 1.334(7) .
N1 C5 1.357(6) .
N2 C6 1.263(6) .
N2 C7 1.426(6) .
N3 C21 1.261(7) .
N3 C16 1.419(6) .
N4 C25 1.333(6) .
N4 C26 1.348(6) .
C1 C2 1.364(8) .
C2 C3 1.383(7) .
C3 C4 1.392(7) .
C4 C5 1.381(7) .
C4 C6 1.466(7) .
C7 C8 1.384(7) .
C7 C12 1.387(7) .
C8 C9 1.391(7) .
C8 C19 1.508(8) .
C9 C10 1.385(7) .
C10 C11 1.380(7) .
C10 C13 1.500(7) .
C11 C12 1.376(7) .
C13 C14 1.376(7) .
C13 C18 1.405(7) .
C14 C15 1.364(7) .
C15 C16 1.396(8) .
C16 C17 1.389(7) .
C17 C18 1.397(7) .
C17 C20 1.514(8) .
C21 C22 1.470(7) 8_547
C22 C23 1.381(7) .
C22 C26 1.387(7) .
C22 C21 1.470(7) 8_557
C23 C24 1.371(7) .
C24 C25 1.377(7) .
O1 N5 1.103(6) .
O2 N5 1.059(7) .
N5 O3 1.563(13) .
N5 O3A 1.620(15) .
C27 C28 1.321(13) .
C27 C29 1.425(16) 5
C28 C29 1.396(15) .
C29 C30 1.33(3) .
C29 C27 1.425(16) 5
