#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:20:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180422 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/91/7209131.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_7209131
loop_
_publ_author_name
'Wöhlert, Susanne'
'Fink, Lothar'
'Schmidt, Martin'
'Näther, Christian'
_publ_section_title
;
 Exploration and synthesis of condensed coordination networks with
 modified magnetic properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              945
_journal_paper_doi               10.1039/c2ce26617b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C7 H6 N4 Ni S2'
_chemical_formula_sum            'C7 H6 N4 Ni S2'
_chemical_formula_weight         268.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.886(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2691(11)
_cell_length_b                   5.6188(4)
_cell_length_c                   13.7419(10)
_cell_measurement_reflns_used    7659
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.08
_cell_volume                     1078.14(14)
_computing_cell_refinement       'X-Area (Stoe, 2008)'
_computing_data_collection       'X-Area (Stoe, 2008)'
_computing_data_reduction        'X-Area (Stoe, 2008)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Diamond (Brandenburg, 2011)
;
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'omega scan'
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7659
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.151
_exptl_absorpt_correction_T_max  0.7588
_exptl_absorpt_correction_T_min  0.6628
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red32 (Stoe, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.1512
_exptl_crystal_size_mid          0.0929
_exptl_crystal_size_min          0.0594
_refine_diff_density_max         1.762
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0697P)²+6.3584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                1627
_reflns_number_total             2102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26617b.txt
_cod_data_source_block           woe193
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7209131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni2 Ni 0.0000 0.0000 0.0000 0.0095(3) Uani 1 2 d S
Ni1 Ni -0.5000 0.0000 0.0000 0.0103(3) Uani 1 2 d S
S2 S -0.03025(8) -0.7631(2) -0.15882(8) 0.0156(3) Uani 1 1 d .
S1 S -0.51611(9) 0.2426(2) -0.15796(9) 0.0196(4) Uani 1 1 d .
N1 N -0.4971(3) 0.7046(7) -0.0791(3) 0.0142(8) Uani 1 1 d .
N2 N -0.0249(3) -0.2966(7) -0.0852(3) 0.0142(9) Uani 1 1 d .
C1 C -0.5037(3) 0.5131(9) -0.1109(3) 0.0129(9) Uani 1 1 d .
C2 C -0.0273(3) -0.4886(8) -0.1156(3) 0.0113(9) Uani 1 1 d .
N12 N -0.1472(3) 0.0166(8) 0.0051(3) 0.0163(9) Uani 1 1 d .
C13 C -0.2159(3) -0.0523(10) -0.0729(4) 0.0173(10) Uani 1 1 d .
H13 H -0.1985 -0.1029 -0.1311 0.021 Uiso 1 1 calc R
C11 C -0.2735(3) 0.0896(10) 0.0934(4) 0.0188(10) Uani 1 1 d .
C12 C -0.1762(3) 0.0842(10) 0.0861(4) 0.0170(10) Uani 1 1 d .
H12 H -0.1303 0.1306 0.1411 0.020 Uiso 1 1 calc R
C15 C -0.2961(4) 0.1739(14) 0.1899(4) 0.0335(16) Uani 1 1 d .
H15A H -0.3129 0.3396 0.1845 0.050 Uiso 1 1 calc R
H15B H -0.2410 0.1524 0.2425 0.050 Uiso 1 1 calc R
H15C H -0.3488 0.0838 0.2042 0.050 Uiso 1 1 calc R
N11 N -0.3411(3) 0.0214(8) 0.0159(3) 0.0171(9) Uani 1 1 d .
C14 C -0.3116(3) -0.0487(10) -0.0673(4) 0.0181(10) Uani 1 1 d .
H14 H -0.3572 -0.0958 -0.1225 0.022 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'
Ni Ni 0.3393 1.1124 '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 Ni2 N2 180.00(19) 3 .
N2 Ni2 N12 89.92(16) 3 3
N2 Ni2 N12 90.08(16) . 3
N2 Ni2 N12 90.08(16) 3 .
N2 Ni2 N12 89.92(16) . .
N12 Ni2 N12 180.0(2) 3 .
N2 Ni2 S2 92.56(11) 3 1_565
N2 Ni2 S2 87.44(11) . 1_565
N12 Ni2 S2 89.35(12) 3 1_565
N12 Ni2 S2 90.65(12) . 1_565
N2 Ni2 S2 87.44(11) 3 3_545
N2 Ni2 S2 92.56(11) . 3_545
N12 Ni2 S2 90.65(12) 3 3_545
N12 Ni2 S2 89.35(12) . 3_545
S2 Ni2 S2 180.00(3) 1_565 3_545
N1 Ni1 N1 180.0(3) 3_465 1_545
N1 Ni1 N11 92.08(16) 3_465 .
N1 Ni1 N11 87.92(16) 1_545 .
N1 Ni1 N11 87.92(16) 3_465 3_455
N1 Ni1 N11 92.08(16) 1_545 3_455
N11 Ni1 N11 180.0 . 3_455
N1 Ni1 S1 89.38(11) 3_465 3_455
N1 Ni1 S1 90.62(11) 1_545 3_455
N11 Ni1 S1 91.94(12) . 3_455
N11 Ni1 S1 88.06(12) 3_455 3_455
N1 Ni1 S1 90.62(11) 3_465 .
N1 Ni1 S1 89.38(11) 1_545 .
N11 Ni1 S1 88.06(12) . .
N11 Ni1 S1 91.94(12) 3_455 .
S1 Ni1 S1 180.00(6) 3_455 .
C2 S2 Ni2 101.27(16) . 1_545
C1 S1 Ni1 100.20(16) . .
C1 N1 Ni1 166.6(4) . 1_565
C2 N2 Ni2 165.1(4) . .
N1 C1 S1 178.4(5) . .
N2 C2 S2 179.7(5) . .
C12 N12 C13 116.7(4) . .
C12 N12 Ni2 121.7(3) . .
C13 N12 Ni2 121.5(3) . .
N12 C13 C14 121.0(5) . .
N11 C11 C12 119.7(4) . .
N11 C11 C15 122.8(4) . .
C12 C11 C15 117.5(4) . .
N12 C12 C11 123.3(4) . .
C11 N11 C14 117.1(4) . .
C11 N11 Ni1 130.1(3) . .
C14 N11 Ni1 112.8(3) . .
N11 C14 C13 122.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni2 N2 2.026(4) 3
Ni2 N2 2.026(4) .
Ni2 N12 2.118(4) 3
Ni2 N12 2.118(4) .
Ni2 S2 2.5167(11) 1_565
Ni2 S2 2.5167(11) 3_545
Ni1 N1 1.989(4) 3_465
Ni1 N1 1.989(4) 1_545
Ni1 N11 2.236(4) .
Ni1 N11 2.236(4) 3_455
Ni1 S1 2.5333(12) 3_455
Ni1 S1 2.5333(12) .
S2 C2 1.650(5) .
S2 Ni2 2.5167(11) 1_545
S1 C1 1.647(5) .
N1 C1 1.158(6) .
N1 Ni1 1.989(4) 1_565
N2 C2 1.155(6) .
N12 C12 1.320(6) .
N12 C13 1.351(6) .
C13 C14 1.384(7) .
C11 N11 1.338(6) .
C11 C12 1.412(6) .
C11 C15 1.504(7) .
N11 C14 1.356(6) .
