#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:16:36 +0100 (Sat 04 de Feb de 2017) $
#$Revision: 191761 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/73/7227312.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_7227312
loop_
_publ_author_name
'Rams, Michał'
'Tomkowicz, Zbigniew'
'Böhme, Michael'
'Plass, Winfried'
'Suckert, Stefan'
'Werner, Julia'
'Jess, Inke'
'Näther, Christian'
_publ_section_title
;
 Influence of metal coordination and co-ligands on the magnetic properties
 of 1D Co(NCS)2 coordination polymers.
;
_journal_issue                   4
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              3232
_journal_page_last               3243
_journal_paper_doi               10.1039/c6cp08193b
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C16 H14 Co N4 S2'
_chemical_formula_sum            'C16 H14 Co N4 S2'
_chemical_formula_weight         385.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-28 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                115.112(4)
_cell_angle_beta                 93.167(5)
_cell_angle_gamma                110.952(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1050(5)
_cell_length_b                   10.7073(6)
_cell_length_c                   11.0049(6)
_cell_measurement_reflns_used    14007
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.000
_cell_measurement_theta_min      2.108
_cell_volume                     879.62(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14007
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.108
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.1230
_exptl_crystal_size_mid          0.0845
_exptl_crystal_size_min          0.0612
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4232
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0436P)²+0.0713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2851
_reflns_number_total             4232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cp08193b2.cif
_cod_data_source_block           tr512a
_cod_depositor_comments
'Adding full bibliography for 7227311--7227312.cif.'
_cod_original_cell_volume        879.62(9)
_cod_database_code               7227312
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.5000 0.5000 0.03058(12) Uani 1 2 d S . P . .
N1 N 0.5762(2) 0.1209(2) 0.3952(2) 0.0360(5) Uani 1 1 d . . . . .
C1 C 0.6369(3) 0.2165(3) 0.3668(2) 0.0304(5) Uani 1 1 d . . . . .
S1 S 0.71999(8) 0.35104(7) 0.32528(7) 0.04000(16) Uani 1 1 d . . . . .
N11 N 0.9078(3) 0.6446(2) 0.6440(2) 0.0377(5) Uani 1 1 d . . . . .
C11 C 0.9236(4) 0.6718(3) 0.7754(3) 0.0485(6) Uani 1 1 d . . . . .
H11 H 0.9784 0.6259 0.8062 0.058 Uiso 1 1 calc R U . . .
C12 C 0.8636(4) 0.7635(4) 0.8679(3) 0.0597(8) Uani 1 1 d . . . . .
H12 H 0.8774 0.7791 0.9602 0.072 Uiso 1 1 calc R U . . .
C13 C 0.7835(4) 0.8331(3) 0.8282(4) 0.0582(8) Uani 1 1 d . . . . .
C14 C 0.7675(4) 0.8051(3) 0.6922(4) 0.0562(8) Uani 1 1 d . . . . .
H14 H 0.7136 0.8501 0.6593 0.067 Uiso 1 1 calc R U . . .
C15 C 0.8295(3) 0.7123(3) 0.6053(3) 0.0475(6) Uani 1 1 d . . . . .
H15 H 0.8165 0.6947 0.5123 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7085(7) 0.9329(6) 0.9086(6) 0.0510(13) Uani 0.68 1 d D . P A 1
H16 H 0.6541 0.9684 0.8637 0.061 Uiso 0.68 1 calc R U P A 1
C17 C 0.7141(8) 0.9736(7) 1.0381(6) 0.0808(19) Uani 0.68 1 d D . P A 1
H17A H 0.7680 0.9392 1.0847 0.097 Uiso 0.68 1 calc R U P A 1
H17B H 0.6645 1.0380 1.0866 0.097 Uiso 0.68 1 calc R U P A 1
C16' C 0.7503(15) 0.9360(14) 0.9660(15) 0.054(3) Uani 0.32 1 d D . P A 2
H16' H 0.7785 0.9377 1.0513 0.065 Uiso 0.32 1 calc R U P A 2
C17' C 0.6810(14) 1.0187(14) 0.9532(12) 0.068(3) Uani 0.32 1 d D . P A 2
H17C H 0.6550 1.0134 0.8658 0.081 Uiso 0.32 1 calc R U P A 2
H17D H 0.6564 1.0843 1.0312 0.081 Uiso 0.32 1 calc R U P A 2
Co2 Co 0.5000 0.0000 0.5000 0.03112(12) Uani 1 2 d S . P . .
N2 N 1.0566(3) 0.6384(2) 0.4070(2) 0.0351(4) Uani 1 1 d . . . . .
C2 C 1.1238(3) 0.7239(3) 0.3692(2) 0.0304(5) Uani 1 1 d . . . . .
S2 S 1.22319(8) 0.84533(7) 0.31649(6) 0.03835(16) Uani 1 1 d . . . . .
N21 N 0.4104(3) 0.1621(2) 0.6253(2) 0.0369(5) Uani 1 1 d . . . . .
C21 C 0.2701(3) 0.1161(3) 0.6612(3) 0.0438(6) Uani 1 1 d . . . . .
H21 H 0.2066 0.0100 0.6241 0.053 Uiso 1 1 calc R U . . .
C22 C 0.2135(4) 0.2146(4) 0.7488(3) 0.0493(7) Uani 1 1 d . . . . .
H22 H 0.1126 0.1759 0.7700 0.059 Uiso 1 1 calc R U . . .
C23 C 0.3033(4) 0.3700(3) 0.8063(3) 0.0468(7) Uani 1 1 d . . . . .
C24 C 0.4478(4) 0.4186(3) 0.7672(3) 0.0477(6) Uani 1 1 d . . . . .
H24 H 0.5124 0.5241 0.8016 0.057 Uiso 1 1 calc R U . . .
C25 C 0.4961(3) 0.3131(3) 0.6788(3) 0.0428(6) Uani 1 1 d . . . . .
H25 H 0.5952 0.3487 0.6541 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2323(12) 0.4602(9) 0.8991(10) 0.049(2) Uani 0.63 1 d D . P B 1
H26 H 0.1244 0.4116 0.9038 0.059 Uiso 0.63 1 calc R U P B 1
C27 C 0.3132(9) 0.6086(8) 0.9776(6) 0.0691(16) Uani 0.63 1 d D . P B 1
H27A H 0.4212 0.6587 0.9739 0.083 Uiso 0.63 1 calc R U P B 1
H27B H 0.2634 0.6653 1.0378 0.083 Uiso 0.63 1 calc R U P B 1
C26' C 0.2830(15) 0.5097(15) 0.9197(15) 0.037(3) Uani 0.37 1 d D . P B 2
H26' H 0.3654 0.6101 0.9563 0.045 Uiso 0.37 1 calc R U P B 2
C27' C 0.1489(11) 0.4834(11) 0.9622(9) 0.061(2) Uani 0.37 1 d D . P B 2
H27C H 0.0677 0.3824 0.9245 0.073 Uiso 0.37 1 calc R U P B 2
H27D H 0.1328 0.5655 1.0307 0.073 Uiso 0.37 1 calc R U P B 2
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'
Co Co 0.3494 0.9721 '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'
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
N2 Co1 N2 180.0 . 2_766
N2 Co1 N11 89.78(8) . 2_766
N2 Co1 N11 90.22(8) 2_766 2_766
N2 Co1 N11 90.22(8) . .
N2 Co1 N11 89.78(8) 2_766 .
N11 Co1 N11 180.0 2_766 .
N2 Co1 S1 93.86(6) . 2_766
N2 Co1 S1 86.14(6) 2_766 2_766
N11 Co1 S1 89.73(6) 2_766 2_766
N11 Co1 S1 90.27(6) . 2_766
N2 Co1 S1 86.14(6) . .
N2 Co1 S1 93.86(6) 2_766 .
N11 Co1 S1 90.27(6) 2_766 .
N11 Co1 S1 89.73(6) . .
S1 Co1 S1 180.0 2_766 .
C1 N1 Co2 164.1(2) . .
N1 C1 S1 179.1(2) . .
C1 S1 Co1 99.80(8) . .
C11 N11 C15 116.5(2) . .
C11 N11 Co1 122.41(17) . .
C15 N11 Co1 121.10(18) . .
N11 C11 C12 122.7(3) . .
N11 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C11 C12 C13 120.8(3) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C12 C13 C14 116.4(3) . .
C12 C13 C16 129.8(4) . .
C14 C13 C16 113.7(4) . .
C12 C13 C16' 103.9(5) . .
C14 C13 C16' 139.4(5) . .
C15 C14 C13 119.9(3) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
N11 C15 C14 123.7(3) . .
N11 C15 H15 118.1 . .
C14 C15 H15 118.1 . .
C17 C16 C13 122.3(6) . .
C17 C16 H16 118.8 . .
C13 C16 H16 118.8 . .
C16 C17 H17A 120.0 . .
C16 C17 H17B 120.0 . .
H17A C17 H17B 120.0 . .
C17' C16' C13 114.3(12) . .
C17' C16' H16' 122.9 . .
C13 C16' H16' 122.9 . .
C16' C17' H17C 120.0 . .
C16' C17' H17D 120.0 . .
H17C C17' H17D 120.0 . .
N1 Co2 N1 180.0 . 2_656
N1 Co2 N21 90.32(8) . 2_656
N1 Co2 N21 89.68(8) 2_656 2_656
N1 Co2 N21 89.68(8) . .
N1 Co2 N21 90.32(8) 2_656 .
N21 Co2 N21 180.0 2_656 .
N1 Co2 S2 87.54(6) . 1_445
N1 Co2 S2 92.47(6) 2_656 1_445
N21 Co2 S2 90.35(6) 2_656 1_445
N21 Co2 S2 89.65(6) . 1_445
N1 Co2 S2 92.46(6) . 2_766
N1 Co2 S2 87.53(6) 2_656 2_766
N21 Co2 S2 89.65(6) 2_656 2_766
N21 Co2 S2 90.35(6) . 2_766
S2 Co2 S2 180.00(3) 1_445 2_766
C2 N2 Co1 164.38(19) . .
N2 C2 S2 178.7(2) . .
C2 S2 Co2 101.16(8) . 1_665
C21 N21 C25 116.6(2) . .
C21 N21 Co2 120.94(18) . .
C25 N21 Co2 122.34(17) . .
N21 C21 C22 123.4(3) . .
N21 C21 H21 118.3 . .
C22 C21 H21 118.3 . .
C21 C22 C23 120.1(3) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C24 116.8(2) . .
C22 C23 C26 114.4(4) . .
C24 C23 C26 128.7(4) . .
C22 C23 C26' 132.5(5) . .
C24 C23 C26' 110.5(5) . .
C25 C24 C23 119.7(3) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
N21 C25 C24 123.5(3) . .
N21 C25 H25 118.3 . .
C24 C25 H25 118.3 . .
C27 C26 C23 121.8(8) . .
C27 C26 H26 119.1 . .
C23 C26 H26 119.1 . .
C26 C27 H27A 120.0 . .
C26 C27 H27B 120.0 . .
H27A C27 H27B 120.0 . .
C27' C26' C23 117.9(10) . .
C27' C26' H26' 121.0 . .
C23 C26' H26' 121.0 . .
C26' C27' H27C 120.0 . .
C26' C27' H27D 120.0 . .
H27C C27' H27D 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.0757(19) .
Co1 N2 2.0758(19) 2_766
Co1 N11 2.147(2) 2_766
Co1 N11 2.147(2) .
Co1 S1 2.5862(7) 2_766
Co1 S1 2.5862(7) .
N1 C1 1.156(3) .
N1 Co2 2.0500(19) .
C1 S1 1.635(2) .
N11 C11 1.336(3) .
N11 C15 1.347(3) .
C11 C12 1.377(4) .
C11 H11 0.9500 .
C12 C13 1.382(5) .
C12 H12 0.9500 .
C13 C14 1.383(5) .
C13 C16 1.476(6) .
C13 C16' 1.573(14) .
C14 C15 1.369(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.293(7) .
C16 H16 0.9500 .
C17 H17A 0.9500 .
C17 H17B 0.9500 .
C16' C17' 1.304(12) .
C16' H16' 0.9500 .
C17' H17C 0.9500 .
C17' H17D 0.9500 .
Co2 N1 2.050(2) 2_656
Co2 N21 2.164(2) 2_656
Co2 N21 2.164(2) .
Co2 S2 2.6051(7) 1_445
Co2 S2 2.6051(7) 2_766
N2 C2 1.156(3) .
C2 S2 1.644(2) .
S2 Co2 2.6051(7) 1_665
N21 C21 1.343(3) .
N21 C25 1.345(3) .
C21 C22 1.374(4) .
C21 H21 0.9500 .
C22 C23 1.383(4) .
C22 H22 0.9500 .
C23 C24 1.397(4) .
C23 C26 1.441(11) .
C23 C26' 1.571(13) .
C24 C25 1.373(4) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.319(8) .
C26 H26 0.9500 .
C27 H27A 0.9500 .
C27 H27B 0.9500 .
C26' C27' 1.311(14) .
C26' H26' 0.9500 .
C27' H27C 0.9500 .
C27' H27D 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14 S2 0.95 2.99 3.756(3) 138.6 2_776
C15 H15 N2 0.95 2.67 3.141(4) 111.4 .
