#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:14:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180031 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/25/7032589.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_7032589
loop_
_publ_author_name
'Werner, Julia'
'Rams, Michał'
'Tomkowicz, Zbigniew'
'Näther, Christian'
_publ_section_title
;
 A Co(ii) thiocyanato coordination polymer with
 4-(3-phenylpropyl)pyridine: the influence of the co-ligand on the
 magnetic properties.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17333
_journal_page_last               17342
_journal_paper_doi               10.1039/c4dt02271h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C58 H60 Co N6 S2'
_chemical_formula_sum            'C58 H60 Co N6 S2'
_chemical_formula_weight         964.17
_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-97
_cell_angle_alpha                72.399(9)
_cell_angle_beta                 82.890(9)
_cell_angle_gamma                70.483(9)
_cell_formula_units_Z            1
_cell_length_a                   9.4597(7)
_cell_length_b                   11.3800(9)
_cell_length_c                   13.1332(10)
_cell_measurement_temperature    200(2)
_cell_volume                     1269.78(19)
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_collection       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'phi scans'
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13385
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.9083
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             509
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0410
_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)+(0.0658P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                4171
_reflns_number_total             5439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02271h2.cif
_cod_data_source_block           jw506
_cod_depositor_comments
'Adding full bibliography for 7032589--7032590.cif.'
_cod_original_cell_volume        1269.78(17)
_cod_database_code               7032589
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.5000 0.5000 0.5000 0.02114(11) Uani 1 2 d S
S1 S 1.00937(7) 0.36116(6) 0.35867(5) 0.05271(18) Uani 1 1 d .
C1 C 0.8422(2) 0.41499(18) 0.40855(14) 0.0271(4) Uani 1 1 d .
N1 N 0.72205(18) 0.45093(16) 0.44502(12) 0.0295(3) Uani 1 1 d .
N11 N 0.50010(17) 0.70608(15) 0.46282(11) 0.0250(3) Uani 1 1 d .
C11 C 0.6204(2) 0.74594(19) 0.42564(14) 0.0301(4) Uani 1 1 d .
H11 H 0.7161 0.6820 0.4280 0.036 Uiso 1 1 calc R
C12 C 0.6122(2) 0.87510(19) 0.38416(14) 0.0312(4) Uani 1 1 d .
H12 H 0.7006 0.8977 0.3582 0.037 Uiso 1 1 calc R
C13 C 0.4747(2) 0.97205(19) 0.38034(14) 0.0289(4) Uani 1 1 d .
C14 C 0.3525(2) 0.9313(2) 0.42223(16) 0.0353(4) Uani 1 1 d .
H14 H 0.2564 0.9936 0.4238 0.042 Uiso 1 1 calc R
C15 C 0.3686(2) 0.80000(19) 0.46210(15) 0.0308(4) Uani 1 1 d .
H15 H 0.2820 0.7753 0.4904 0.037 Uiso 1 1 calc R
C16 C 0.4585(3) 1.1137(2) 0.32932(16) 0.0381(5) Uani 1 1 d .
H16A H 0.5516 1.1299 0.3396 0.046 Uiso 1 1 calc R
H16B H 0.3749 1.1671 0.3655 0.046 Uiso 1 1 calc R
C17 C 0.4282(3) 1.1559(2) 0.20928(16) 0.0356(5) Uani 1 1 d .
H17A H 0.4221 1.2484 0.1797 0.043 Uiso 1 1 calc R
H17B H 0.5138 1.1046 0.1730 0.043 Uiso 1 1 calc R
C18 C 0.2841(3) 1.1387(3) 0.18438(16) 0.0434(5) Uani 1 1 d .
H18A H 0.2938 1.0451 0.2081 0.052 Uiso 1 1 calc R
H18B H 0.1996 1.1836 0.2256 0.052 Uiso 1 1 calc R
C19 C 0.2483(2) 1.1909(2) 0.06738(15) 0.0349(4) Uani 1 1 d .
C20 C 0.2909(3) 1.1115(2) 0.00018(18) 0.0501(6) Uani 1 1 d .
H20 H 0.3443 1.0220 0.0280 0.060 Uiso 1 1 calc R
C21 C 0.2567(3) 1.1606(3) -0.10753(19) 0.0584(7) Uani 1 1 d .
H21 H 0.2860 1.1044 -0.1524 0.070 Uiso 1 1 calc R
C22 C 0.1809(3) 1.2895(3) -0.14929(17) 0.0494(6) Uani 1 1 d .
H22 H 0.1573 1.3228 -0.2229 0.059 Uiso 1 1 calc R
C23 C 0.1396(3) 1.3696(2) -0.08483(19) 0.0467(6) Uani 1 1 d .
H23 H 0.0876 1.4592 -0.1136 0.056 Uiso 1 1 calc R
C24 C 0.1732(3) 1.3211(2) 0.02312(18) 0.0408(5) Uani 1 1 d .
H24 H 0.1441 1.3783 0.0672 0.049 Uiso 1 1 calc R
N31 N 0.57237(17) 0.45474(15) 0.66353(11) 0.0250(3) Uani 1 1 d .
C31 C 0.6853(2) 0.48786(19) 0.68566(14) 0.0278(4) Uani 1 1 d .
H31 H 0.7404 0.5273 0.6279 0.033 Uiso 1 1 calc R
C32 C 0.7262(2) 0.46740(19) 0.78920(14) 0.0298(4) Uani 1 1 d .
H32 H 0.8067 0.4938 0.8008 0.036 Uiso 1 1 calc R
C33 C 0.6497(2) 0.40856(17) 0.87537(13) 0.0271(4) Uani 1 1 d .
C34 C 0.5341(2) 0.3720(2) 0.85247(14) 0.0348(5) Uani 1 1 d .
H34 H 0.4789 0.3303 0.9088 0.042 Uiso 1 1 calc R
C35 C 0.4994(2) 0.3965(2) 0.74702(14) 0.0342(5) Uani 1 1 d .
H35 H 0.4197 0.3707 0.7332 0.041 Uiso 1 1 calc R
C36 C 0.6899(3) 0.38442(19) 0.98972(14) 0.0344(4) Uani 1 1 d .
H36A H 0.5965 0.4000 1.0339 0.041 Uiso 1 1 calc R
H36B H 0.7398 0.4475 0.9919 0.041 Uiso 1 1 calc R
C37 C 0.7930(2) 0.24728(18) 1.03827(13) 0.0290(4) Uani 1 1 d .
H37A H 0.8876 0.2315 0.9953 0.035 Uiso 1 1 calc R
H37B H 0.7441 0.1835 1.0363 0.035 Uiso 1 1 calc R
C38 C 0.8282(2) 0.22847(19) 1.15362(14) 0.0322(4) Uani 1 1 d .
H38A H 0.8907 0.2832 1.1532 0.039 Uiso 1 1 calc R
H38B H 0.7328 0.2603 1.1921 0.039 Uiso 1 1 calc R
C39 C 0.9083(2) 0.09057(19) 1.21513(14) 0.0281(4) Uani 1 1 d .
C40 C 0.9055(2) 0.0562(2) 1.32657(15) 0.0342(4) Uani 1 1 d .
H40 H 0.8560 0.1207 1.3623 0.041 Uiso 1 1 calc R
C41 C 0.9734(3) -0.0700(2) 1.38615(16) 0.0406(5) Uani 1 1 d .
H41 H 0.9688 -0.0912 1.4620 0.049 Uiso 1 1 calc R
C42 C 1.0472(3) -0.1646(2) 1.33638(18) 0.0466(6) Uani 1 1 d .
H42 H 1.0923 -0.2515 1.3772 0.056 Uiso 1 1 calc R
C43 C 1.0551(3) -0.1318(3) 1.22675(19) 0.0612(8) Uani 1 1 d .
H43 H 1.1080 -0.1960 1.1914 0.073 Uiso 1 1 calc R
C44 C 0.9860(3) -0.0052(2) 1.16715(17) 0.0516(7) Uani 1 1 d .
H44 H 0.9927 0.0158 1.0914 0.062 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'
S S 0.1246 0.1234 '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
N1 Co1 N1 180.000(1) 2_666 .
N1 Co1 N31 90.84(6) 2_666 2_666
N1 Co1 N31 89.16(6) . 2_666
N1 Co1 N31 89.16(6) 2_666 .
N1 Co1 N31 90.84(6) . .
N31 Co1 N31 180.000(1) 2_666 .
N1 Co1 N11 91.64(6) 2_666 .
N1 Co1 N11 88.36(6) . .
N31 Co1 N11 88.12(5) 2_666 .
N31 Co1 N11 91.88(5) . .
N1 Co1 N11 88.36(6) 2_666 2_666
N1 Co1 N11 91.64(6) . 2_666
N31 Co1 N11 91.88(5) 2_666 2_666
N31 Co1 N11 88.12(5) . 2_666
N11 Co1 N11 180.0 . 2_666
N1 C1 S1 178.55(17) . .
C1 N1 Co1 172.36(16) . .
C15 N11 C11 116.07(16) . .
C15 N11 Co1 118.70(12) . .
C11 N11 Co1 124.49(13) . .
N11 C11 C12 123.46(19) . .
C11 C12 C13 120.21(18) . .
C14 C13 C12 116.25(18) . .
C14 C13 C16 121.60(19) . .
C12 C13 C16 122.11(18) . .
C13 C14 C15 120.5(2) . .
N11 C15 C14 123.40(18) . .
C13 C16 C17 112.37(17) . .
C18 C17 C16 113.55(17) . .
C19 C18 C17 113.16(17) . .
C20 C19 C24 117.61(19) . .
C20 C19 C18 121.4(2) . .
C24 C19 C18 120.9(2) . .
C19 C20 C21 121.0(2) . .
C22 C21 C20 120.4(2) . .
C23 C22 C21 119.6(2) . .
C22 C23 C24 120.4(2) . .
C19 C24 C23 121.1(2) . .
C31 N31 C35 116.76(15) . .
C31 N31 Co1 122.51(11) . .
C35 N31 Co1 120.67(12) . .
N31 C31 C32 123.18(17) . .
C33 C32 C31 120.01(17) . .
C32 C33 C34 116.88(16) . .
C32 C33 C36 121.94(18) . .
C34 C33 C36 121.18(17) . .
C33 C34 C35 119.70(17) . .
N31 C35 C34 123.46(18) . .
C33 C36 C37 113.41(16) . .
C36 C37 C38 110.97(16) . .
C39 C38 C37 115.36(16) . .
C44 C39 C40 117.10(19) . .
C44 C39 C38 123.44(17) . .
C40 C39 C38 119.46(18) . .
C41 C40 C39 121.4(2) . .
C42 C41 C40 120.40(19) . .
C41 C42 C43 119.1(2) . .
C42 C43 C44 120.4(2) . .
C39 C44 C43 121.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.0809(16) 2_666
Co1 N1 2.0809(16) .
Co1 N31 2.1922(14) 2_666
Co1 N31 2.1922(14) .
Co1 N11 2.2466(15) .
Co1 N11 2.2466(15) 2_666
S1 C1 1.626(2) .
C1 N1 1.167(3) .
N11 C15 1.341(2) .
N11 C11 1.347(2) .
C11 C12 1.383(3) .
C12 C13 1.391(3) .
C13 C14 1.380(3) .
C13 C16 1.510(3) .
C14 C15 1.387(3) .
C16 C17 1.536(3) .
C17 C18 1.526(3) .
C18 C19 1.507(3) .
C19 C20 1.382(3) .
C19 C24 1.384(3) .
C20 C21 1.390(3) .
C21 C22 1.370(4) .
C22 C23 1.359(4) .
C23 C24 1.392(3) .
N31 C31 1.334(2) .
N31 C35 1.341(2) .
C31 C32 1.390(2) .
C32 C33 1.384(3) .
C33 C34 1.386(3) .
C33 C36 1.516(2) .
C34 C35 1.386(3) .
C36 C37 1.526(3) .
C37 C38 1.527(2) .
C38 C39 1.510(3) .
C39 C44 1.375(3) .
C39 C40 1.395(3) .
C40 C41 1.383(3) .
C41 C42 1.373(3) .
C42 C43 1.373(3) .
C43 C44 1.390(3) .
