#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/08/4500859.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_4500859
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jin-Song'
'Li, Yi-Zhi'
'Zheng, He-Gen'
_publ_section_title
;
 Three New Coordination Polymers Based on One Reduced Symmetry Tripodal
 Linker
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3115
_journal_paper_doi               10.1021/cg2003673
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C39 H26 Co N4 O6'
_chemical_formula_sum            'C39 H26 Co N4 O6'
_chemical_formula_weight         705.57
_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                 115.818(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.636(3)
_cell_length_b                   12.0873(16)
_cell_length_c                   24.464(3)
_cell_measurement_reflns_used    2449
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.322
_cell_measurement_theta_min      2.3
_cell_volume                     6557.8(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17331
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colouress
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6387
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0565
_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)+(0.0130P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                3886
_reflns_number_total             6387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2003673_si_002.cif
_cod_data_source_block           3
_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        6557.8(15)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4500859
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
C39 C 0.45930(15) 0.7977(3) 0.15812(15) 0.0450(9) Uani 1 1 d .
O5 O 0.48959(10) 0.87148(18) 0.14694(11) 0.0582(7) Uani 1 1 d .
O6 O 0.46545(10) 0.69943(19) 0.15074(11) 0.0681(8) Uani 1 1 d .
C1 C 0.91330(13) 0.3377(3) 0.17817(14) 0.0380(8) Uani 1 1 d .
C2 C 0.88532(14) 0.2643(3) 0.20059(14) 0.0482(9) Uani 1 1 d .
H2 H 0.8972 0.1905 0.2058 0.058 Uiso 1 1 calc R
C3 C 0.83979(13) 0.2984(3) 0.21559(14) 0.0440(9) Uani 1 1 d .
H3 H 0.8219 0.2472 0.2311 0.053 Uiso 1 1 calc R
C4 C 0.82065(14) 0.4061(3) 0.20788(13) 0.0341(8) Uani 1 1 d .
C5 C 0.85042(14) 0.4804(3) 0.18772(15) 0.0475(9) Uani 1 1 d .
H5 H 0.8396 0.5547 0.1839 0.057 Uiso 1 1 calc R
C6 C 0.89613(15) 0.4466(3) 0.17310(15) 0.0506(10) Uani 1 1 d .
H6 H 0.9155 0.4984 0.1596 0.061 Uiso 1 1 calc R
C7 C 0.76903(14) 0.4418(2) 0.21949(14) 0.0354(8) Uani 1 1 d .
C8 C 0.75983(14) 0.4023(2) 0.26801(14) 0.0384(8) Uani 1 1 d .
H8 H 0.7865 0.3503 0.2938 0.046 Uiso 1 1 calc R
C9 C 0.71189(14) 0.4382(2) 0.27934(14) 0.0361(8) Uani 1 1 d .
C10 C 0.67262(14) 0.5149(2) 0.23963(14) 0.0379(8) Uani 1 1 d .
H10 H 0.6402 0.5397 0.2462 0.046 Uiso 1 1 calc R
C11 C 0.67994(13) 0.5559(2) 0.19055(13) 0.0299(7) Uani 1 1 d .
C12 C 0.72818(13) 0.5186(2) 0.18060(13) 0.0354(8) Uani 1 1 d .
H12 H 0.7334 0.5453 0.1475 0.042 Uiso 1 1 calc R
C13 C 0.70181(14) 0.4010(3) 0.33202(14) 0.0379(8) Uani 1 1 d .
C14 C 0.70874(14) 0.2928(3) 0.35138(14) 0.0504(9) Uani 1 1 d .
H14 H 0.7226 0.2403 0.3327 0.060 Uiso 1 1 calc R
C15 C 0.69530(15) 0.2618(3) 0.39838(15) 0.0550(10) Uani 1 1 d .
H15 H 0.6991 0.1878 0.4099 0.066 Uiso 1 1 calc R
C16 C 0.67656(14) 0.3365(3) 0.42845(15) 0.0427(9) Uani 1 1 d .
C17 C 0.67097(16) 0.4453(3) 0.41024(16) 0.0584(11) Uani 1 1 d .
H17 H 0.6591 0.4982 0.4304 0.070 Uiso 1 1 calc R
C18 C 0.68280(15) 0.4763(3) 0.36250(15) 0.0561(10) Uani 1 1 d .
H18 H 0.6779 0.5500 0.3504 0.067 Uiso 1 1 calc R
C19 C 0.66239(15) 0.3001(3) 0.47881(16) 0.0500(10) Uani 1 1 d .
C20 C 0.63679(14) 0.6399(2) 0.14977(15) 0.0334(8) Uani 1 1 d .
C21 C 0.49932(16) 0.6517(3) -0.22000(14) 0.0468(9) Uani 1 1 d .
C22 C 0.48595(15) 0.5590(3) -0.19609(16) 0.0549(10) Uani 1 1 d .
H22 H 0.4794 0.4925 -0.2171 0.066 Uiso 1 1 calc R
C23 C 0.48188(15) 0.5615(3) -0.14173(16) 0.0557(10) Uani 1 1 d .
H23 H 0.4728 0.4974 -0.1264 0.067 Uiso 1 1 calc R
C24 C 0.49116(15) 0.6581(3) -0.11066(16) 0.0479(9) Uani 1 1 d .
C25 C 0.50755(16) 0.7511(3) -0.13154(16) 0.0604(11) Uani 1 1 d .
H25 H 0.5159 0.8163 -0.1092 0.072 Uiso 1 1 calc R
C26 C 0.51165(16) 0.7478(3) -0.18580(16) 0.0590(11) Uani 1 1 d .
H26 H 0.5229 0.8112 -0.1998 0.071 Uiso 1 1 calc R
C27 C 0.44134(17) 0.6126(3) -0.04290(18) 0.0739(13) Uani 1 1 d .
H27 H 0.4123 0.5627 -0.0677 0.089 Uiso 1 1 calc R
C28 C 0.44943(17) 0.6479(3) 0.01199(18) 0.0670(12) Uani 1 1 d .
H28 H 0.4265 0.6258 0.0318 0.080 Uiso 1 1 calc R
C29 C 0.51512(15) 0.7280(3) -0.00805(16) 0.0491(9) Uani 1 1 d .
H29 H 0.5469 0.7731 -0.0051 0.059 Uiso 1 1 calc R
C30 C 0.73332(18) 1.2206(3) 0.01382(17) 0.0716(9) Uani 1 1 d U
C31 C 0.70153(17) 1.1260(3) -0.01058(17) 0.0716(9) Uani 1 1 d U
H31 H 0.7014 1.0977 -0.0460 0.086 Uiso 1 1 calc R
C32 C 0.66959(19) 1.0710(3) 0.01551(19) 0.0901(15) Uani 1 1 d U
H32 H 0.6478 1.0078 -0.0030 0.108 Uiso 1 1 calc R
C33 C 0.66972(16) 1.1077(3) 0.06744(17) 0.0506(10) Uani 1 1 d U
C34 C 0.70061(18) 1.2012(3) 0.09246(17) 0.0805(13) Uani 1 1 d U
H34 H 0.7010 1.2290 0.1281 0.097 Uiso 1 1 calc R
C35 C 0.73160(18) 1.2556(3) 0.06495(18) 0.0793(13) Uani 1 1 d U
H35 H 0.7524 1.3199 0.0830 0.095 Uiso 1 1 calc R
C36 C 0.61942(14) 0.9450(3) 0.08641(14) 0.0450(9) Uani 1 1 d .
H36 H 0.6293 0.8947 0.0634 0.054 Uiso 1 1 calc R
C37 C 0.61426(17) 1.0965(3) 0.13111(18) 0.0683(12) Uani 1 1 d .
H37 H 0.6193 1.1690 0.1452 0.082 Uiso 1 1 calc R
C38 C 0.58359(16) 1.0163(3) 0.14321(17) 0.0628(11) Uani 1 1 d .
H38 H 0.5631 1.0247 0.1671 0.075 Uiso 1 1 calc R
Co1 Co 0.539413(19) 0.78477(3) 0.11830(2) 0.03826(14) Uani 1 1 d .
N1 N 0.49607(12) 0.7206(2) 0.03449(12) 0.0475(7) Uani 1 1 d .
N2 N 0.48396(13) 0.6640(2) -0.05542(13) 0.0502(8) Uani 1 1 d .
N3 N 0.58688(11) 0.9203(2) 0.11531(12) 0.0429(7) Uani 1 1 d .
N4 N 0.63659(13) 1.0511(2) 0.09405(13) 0.0494(8) Uani 1 1 d .
O1 O 0.59578(9) 0.66973(15) 0.16481(9) 0.0394(6) Uani 1 1 d .
O2 O 0.64262(10) 0.67806(17) 0.10572(10) 0.0509(6) Uani 1 1 d .
O3 O 0.66327(14) 0.38318(19) 0.51431(12) 0.0719(8) Uani 1 1 d .
H3A H 0.6563 0.3598 0.5421 0.108 Uiso 1 1 calc R
O4 O 0.65133(11) 0.2063(2) 0.48624(10) 0.0654(7) Uani 1 1 d .
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
O6 C39 O5 122.0(3) .
O6 C39 C1 121.5(3) 3_455
O5 C39 C1 116.4(3) 3_455
C39 O5 Co1 102.7(2) .
C6 C1 C2 117.8(3) .
C6 C1 C39 121.8(3) 3_545
C2 C1 C39 120.3(3) 3_545
C1 C2 C3 121.2(3) .
C1 C2 H2 119.4 .
C3 C2 H2 119.4 .
C4 C3 C2 121.0(3) .
C4 C3 H3 119.5 .
C2 C3 H3 119.5 .
C3 C4 C5 117.6(3) .
C3 C4 C7 121.5(3) .
C5 C4 C7 120.9(3) .
C4 C5 C6 121.3(3) .
C4 C5 H5 119.4 .
C6 C5 H5 119.4 .
C1 C6 C5 120.9(3) .
C1 C6 H6 119.5 .
C5 C6 H6 119.5 .
C8 C7 C12 118.3(3) .
C8 C7 C4 122.5(3) .
C12 C7 C4 119.2(3) .
C7 C8 C9 122.1(3) .
C7 C8 H8 118.9 .
C9 C8 H8 118.9 .
C10 C9 C8 117.5(3) .
C10 C9 C13 118.8(3) .
C8 C9 C13 123.7(3) .
C11 C10 C9 122.2(3) .
C11 C10 H10 118.9 .
C9 C10 H10 118.9 .
C10 C11 C12 118.8(3) .
C10 C11 C20 120.0(3) .
C12 C11 C20 121.2(3) .
C11 C12 C7 121.0(3) .
C11 C12 H12 119.5 .
C7 C12 H12 119.5 .
C14 C13 C18 117.4(3) .
C14 C13 C9 123.0(3) .
C18 C13 C9 119.6(3) .
C13 C14 C15 120.4(3) .
C13 C14 H14 119.8 .
C15 C14 H14 119.8 .
C16 C15 C14 121.9(3) .
C16 C15 H15 119.0 .
C14 C15 H15 119.0 .
C15 C16 C17 117.9(3) .
C15 C16 C19 120.4(3) .
C17 C16 C19 121.7(3) .
C18 C17 C16 120.5(3) .
C18 C17 H17 119.7 .
C16 C17 H17 119.7 .
C17 C18 C13 121.8(3) .
C17 C18 H18 119.1 .
C13 C18 H18 119.1 .
O4 C19 O3 124.0(3) .
O4 C19 C16 123.9(3) .
O3 C19 C16 112.1(3) .
O2 C20 O1 123.8(3) .
O2 C20 C11 121.1(3) .
O1 C20 C11 115.1(3) .
C22 C21 C26 117.3(3) .
C22 C21 C21 122.4(2) 2_654
C26 C21 C21 120.3(2) 2_654
C21 C22 C23 121.8(3) .
C21 C22 H22 119.1 .
C23 C22 H22 119.1 .
C24 C23 C22 119.7(3) .
C24 C23 H23 120.2 .
C22 C23 H23 120.2 .
C23 C24 C25 120.2(3) .
C23 C24 N2 120.6(3) .
C25 C24 N2 119.2(3) .
C24 C25 C26 119.6(3) .
C24 C25 H25 120.2 .
C26 C25 H25 120.2 .
C25 C26 C21 121.2(3) .
C25 C26 H26 119.4 .
C21 C26 H26 119.4 .
C28 C27 N2 106.7(3) .
C28 C27 H27 126.7 .
N2 C27 H27 126.7 .
C27 C28 N1 110.1(3) .
C27 C28 H28 125.0 .
N1 C28 H28 125.0 .
N1 C29 N2 112.4(3) .
N1 C29 H29 123.8 .
N2 C29 H29 123.8 .
C35 C30 C31 115.3(3) .
C35 C30 C30 122.2(4) 7_675
C31 C30 C30 122.5(5) 7_675
C30 C31 C32 122.3(4) .
C30 C31 H31 118.8 .
C32 C31 H31 118.8 .
C33 C32 C31 120.7(4) .
C33 C32 H32 119.7 .
C31 C32 H32 119.7 .
C32 C33 C34 118.2(4) .
C32 C33 N4 120.5(3) .
C34 C33 N4 121.2(3) .
C33 C34 C35 119.9(4) .
C33 C34 H34 120.1 .
C35 C34 H34 120.1 .
C30 C35 C34 123.6(3) .
C30 C35 H35 118.2 .
C34 C35 H35 118.2 .
N3 C36 N4 111.9(3) .
N3 C36 H36 124.1 .
N4 C36 H36 124.1 .
C38 C37 N4 106.5(3) .
C38 C37 H37 126.7 .
N4 C37 H37 126.7 .
C37 C38 N3 110.0(3) .
C37 C38 H38 125.0 .
N3 C38 H38 125.0 .
O1 Co1 O5 124.88(9) .
O1 Co1 N1 104.35(10) .
O5 Co1 N1 115.70(10) .
O1 Co1 N3 108.79(9) .
O5 Co1 N3 92.38(10) .
N1 Co1 N3 109.43(11) .
C29 N1 C28 104.7(3) .
C29 N1 Co1 124.5(2) .
C28 N1 Co1 130.0(2) .
C29 N2 C27 106.2(3) .
C29 N2 C24 126.1(3) .
C27 N2 C24 127.6(3) .
C36 N3 C38 105.0(3) .
C36 N3 Co1 134.3(2) .
C38 N3 Co1 120.4(2) .
C36 N4 C37 106.5(3) .
C36 N4 C33 127.4(3) .
C37 N4 C33 126.0(3) .
C20 O1 Co1 119.3(2) .
C19 O3 H3A 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C39 O6 1.221(3) .
C39 O5 1.267(3) .
C39 C1 1.498(4) 3_455
O5 Co1 1.961(2) .
C1 C6 1.372(4) .
C1 C2 1.375(4) .
C1 C39 1.498(4) 3_545
C2 C3 1.386(4) .
C2 H2 0.9300 .
C3 C4 1.370(4) .
C3 H3 0.9300 .
C4 C5 1.380(4) .
C4 C7 1.483(4) .
C5 C6 1.384(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.386(4) .
C7 C12 1.395(4) .
C8 C9 1.395(4) .
C8 H8 0.9300 .
C9 C10 1.386(4) .
C9 C13 1.485(4) .
C10 C11 1.381(4) .
C10 H10 0.9300 .
C11 C12 1.388(3) .
C11 C20 1.494(4) .
C12 H12 0.9300 .
C13 C14 1.376(4) .
C13 C18 1.381(4) .
C14 C15 1.380(4) .
C14 H14 0.9300 .
C15 C16 1.366(4) .
C15 H15 0.9300 .
C16 C17 1.375(4) .
C16 C19 1.486(4) .
C17 C18 1.373(4) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O4 1.197(4) .
C19 O3 1.322(4) .
C20 O2 1.237(3) .
C20 O1 1.269(3) .
C21 C22 1.369(4) .
C21 C26 1.386(4) .
C21 C21 1.483(6) 2_654
C22 C23 1.377(4) .
C22 H22 0.9300 .
C23 C24 1.357(4) .
C23 H23 0.9300 .
C24 C25 1.367(4) .
C24 N2 1.439(4) .
C25 C26 1.375(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.339(4) .
C27 N2 1.365(4) .
C27 H27 0.9300 .
C28 N1 1.358(4) .
C28 H28 0.9300 .
C29 N1 1.318(4) .
C29 N2 1.325(4) .
C29 H29 0.9300 .
C30 C35 1.338(4) .
C30 C31 1.368(4) .
C30 C30 1.457(6) 7_675
C31 C32 1.381(4) .
C31 H31 0.9300 .
C32 C33 1.345(4) .
C32 H32 0.9300 .
C33 C34 1.351(4) .
C33 N4 1.422(4) .
C34 C35 1.384(4) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 N3 1.313(3) .
C36 N4 1.337(3) .
C36 H36 0.9300 .
C37 C38 1.339(4) .
C37 N4 1.364(4) .
C37 H37 0.9300 .
C38 N3 1.366(4) .
C38 H38 0.9300 .
Co1 O1 1.9443(19) .
Co1 N1 2.010(3) .
Co1 N3 2.033(2) .
O3 H3A 0.8200 .
