#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:39:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179071 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/33/4303360.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_4303360
loop_
_publ_author_name
'Shuangquan Zang'
'Xiaoming Ren'
'Yang Su'
'You Song'
'Wenjun Tong'
'Zhaoping Ni'
'Hanhua Zhao'
'Song Gao'
'Qingjin Meng'
_publ_section_title
;
Observation of Magnetic Bistability in Polymorphs of the
[Ni(dmit)2]- Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9623
_journal_page_last               9630
_journal_paper_doi               10.1021/ic900090e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C16 H13 N2 O2, C6 Ni S10, C3 H6 O'
_chemical_formula_sum            'C25 H19 N2 Ni O3 S10'
_chemical_formula_weight         774.73
_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                106.398(6)
_cell_angle_beta                 95.967(6)
_cell_angle_gamma                91.973(7)
_cell_formula_units_Z            2
_cell_length_a                   7.337(3)
_cell_length_b                   13.616(5)
_cell_length_c                   15.137(5)
_cell_measurement_temperature    50(2)
_cell_volume                     1439.6(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      50(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8789
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0411
_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)+(0.05P)²+1.55P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                3672
_reflns_number_total             4950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900090e_si_004.cif
_cod_data_source_block           2aLT
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303360
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2094(6) 0.2716(3) 0.1490(3) 0.0199(10) Uani 1 1 d . . .
C2 C 0.2365(6) 0.3964(3) 0.3174(3) 0.0180(10) Uani 1 1 d . . .
C3 C 0.1162(6) 0.4362(3) 0.2672(3) 0.0196(10) Uani 1 1 d . . .
C4 C 0.0645(6) 0.9015(3) 0.7607(3) 0.0183(9) Uani 1 1 d . . .
C5 C 0.0324(6) 0.7697(3) 0.5963(3) 0.0192(10) Uani 1 1 d . . .
C6 C 0.1512(6) 0.7310(3) 0.6481(3) 0.0183(9) Uani 1 1 d . . .
C7 C 0.6522(6) 0.5799(3) 0.1843(3) 0.0201(10) Uani 1 1 d . . .
C8 C 0.5700(6) 0.4815(3) 0.1703(3) 0.0224(10) Uani 1 1 d . . .
H8 H 0.5054 0.4666 0.2152 0.027 Uiso 1 1 calc R . .
C9 C 0.5863(6) 0.4085(4) 0.0902(3) 0.0274(11) Uani 1 1 d . . .
H9 H 0.5292 0.3435 0.0800 0.033 Uiso 1 1 calc R . .
C10 C 0.6854(6) 0.4272(4) 0.0228(3) 0.0239(10) Uani 1 1 d . . .
H10 H 0.6955 0.3756 -0.0315 0.029 Uiso 1 1 calc R . .
C11 C 0.7674(6) 0.5223(3) 0.0376(3) 0.0203(10) Uani 1 1 d . . .
H11 H 0.8318 0.5362 -0.0078 0.024 Uiso 1 1 calc R . .
C12 C 0.7567(6) 0.5994(3) 0.1195(3) 0.0185(9) Uani 1 1 d . . .
C13 C 0.8520(6) 0.6955(3) 0.1378(3) 0.0228(10) Uani 1 1 d . . .
H13 H 0.9214 0.7097 0.0944 0.027 Uiso 1 1 calc R . .
C14 C 0.8417(6) 0.7671(4) 0.2192(3) 0.0255(11) Uani 1 1 d . . .
H14 H 0.9077 0.8302 0.2331 0.031 Uiso 1 1 calc R . .
C15 C 0.7340(6) 0.7467(3) 0.2811(3) 0.0216(10) Uani 1 1 d . . .
H15 H 0.7258 0.7970 0.3364 0.026 Uiso 1 1 calc R . .
C16 C 0.5225(6) 0.6395(3) 0.3326(3) 0.0223(10) Uani 1 1 d . . .
H16A H 0.5898 0.6042 0.3717 0.027 Uiso 1 1 calc R . .
H16B H 0.4159 0.5952 0.2996 0.027 Uiso 1 1 calc R . .
C17 C 0.4596(6) 0.7374(3) 0.3928(3) 0.0218(10) Uani 1 1 d . . .
C18 C 0.5054(6) 0.7637(3) 0.4887(3) 0.0206(10) Uani 1 1 d . . .
H18 H 0.5794 0.7222 0.5143 0.025 Uiso 1 1 calc R . .
C19 C 0.4436(5) 0.8488(3) 0.5451(3) 0.0175(9) Uani 1 1 d . . .
H19 H 0.4723 0.8662 0.6092 0.021 Uiso 1 1 calc R . .
C20 C 0.3356(6) 0.9092(3) 0.5034(3) 0.0195(9) Uani 1 1 d . . .
C21 C 0.2893(6) 0.8842(3) 0.4092(3) 0.0215(10) Uani 1 1 d . . .
H21 H 0.2166 0.9258 0.3831 0.026 Uiso 1 1 calc R . .
C22 C 0.3515(6) 0.7976(3) 0.3550(3) 0.0220(10) Uani 1 1 d . . .
H22 H 0.3197 0.7793 0.2911 0.026 Uiso 1 1 calc R . .
C23 C 0.4257(7) 0.9602(4) 0.1713(3) 0.0319(12) Uani 1 1 d . . .
H23A H 0.4261 0.9587 0.2343 0.048 Uiso 1 1 calc R . .
H23B H 0.3643 1.0187 0.1631 0.048 Uiso 1 1 calc R . .
H23C H 0.5499 0.9648 0.1574 0.048 Uiso 1 1 calc R . .
C24 C 0.2864(6) 0.8636(4) 0.0092(3) 0.0272(11) Uani 1 1 d . . .
H24A H 0.3991 0.8696 -0.0165 0.041 Uiso 1 1 calc R . .
H24B H 0.2138 0.9199 0.0056 0.041 Uiso 1 1 calc R . .
H24C H 0.2194 0.8002 -0.0252 0.041 Uiso 1 1 calc R . .
C25 C 0.3281(6) 0.8650(4) 0.1080(3) 0.0240(10) Uani 1 1 d . . .
N1 N 0.6416(5) 0.6577(3) 0.2644(2) 0.0188(8) Uani 1 1 d . . .
N2 N 0.2717(5) 1.0003(3) 0.5644(3) 0.0202(8) Uani 1 1 d . . .
Ni1 Ni 0.13848(7) 0.58237(4) 0.45891(4) 0.01681(16) Uani 1 1 d . . .
O1 O 0.3024(4) 1.0176(2) 0.6477(2) 0.0251(7) Uani 1 1 d . . .
O2 O 0.1863(4) 1.0582(2) 0.5277(2) 0.0254(7) Uani 1 1 d . . .
O3 O 0.2834(5) 0.7927(2) 0.1338(2) 0.0312(8) Uani 1 1 d . . .
S1 S 0.02082(14) 0.54737(8) 0.31726(7) 0.0185(2) Uani 1 1 d . . .
S2 S 0.30081(14) 0.45279(8) 0.43254(7) 0.0172(2) Uani 1 1 d . . .
S3 S 0.25400(14) 0.62159(8) 0.60206(7) 0.0167(2) Uani 1 1 d . . .
S4 S -0.02729(14) 0.71069(8) 0.48213(7) 0.0169(2) Uani 1 1 d . . .
S5 S -0.05765(15) 0.88408(8) 0.65318(7) 0.0183(2) Uani 1 1 d . . .
S6 S 0.20468(15) 0.80279(8) 0.76298(7) 0.0182(2) Uani 1 1 d . . .
S7 S 0.05305(16) 0.99998(8) 0.84873(7) 0.0217(3) Uani 1 1 d . . .
S9 S 0.32635(15) 0.28337(8) 0.25650(7) 0.0182(2) Uani 1 1 d . . .
S8 S 0.06970(15) 0.37193(8) 0.15099(7) 0.0186(2) Uani 1 1 d . . .
S10 S 0.22590(15) 0.17965(8) 0.05636(7) 0.0210(3) 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'
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
_geom_angle_publ_flag
S7 C4 S5 124.0(3) . . ?
S7 C4 S6 123.7(3) . . ?
S5 C4 S6 112.3(2) . . ?
C6 C5 S4 121.7(3) . . ?
C6 C5 S5 116.1(3) . . ?
S4 C5 S5 122.2(3) . . ?
C5 C6 S3 121.5(3) . . ?
C5 C6 S6 116.2(3) . . ?
S3 C6 S6 122.1(3) . . ?
C2 C3 S1 120.3(3) . . ?
C2 C3 S8 116.9(3) . . ?
S1 C3 S8 122.8(3) . . ?
C3 C2 S2 122.4(3) . . ?
C3 C2 S9 115.3(3) . . ?
S2 C2 S9 122.3(3) . . ?
S10 C1 S9 125.2(3) . . ?
S10 C1 S8 123.1(2) . . ?
S9 C1 S8 111.7(2) . . ?
N1 C7 C12 118.1(4) . . ?
N1 C7 C8 121.8(4) . . ?
C12 C7 C8 120.0(4) . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 122.1(5) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C11 C10 C9 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 119.0(4) . . ?
C7 C12 C13 119.7(4) . . ?
C11 C12 C13 121.2(4) . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N1 C15 C14 121.7(4) . . ?
N1 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
N1 C16 C17 112.5(3) . . ?
N1 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N1 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C22 C17 C18 119.8(4) . . ?
C22 C17 C16 120.6(4) . . ?
C18 C17 C16 119.5(4) . . ?
C21 C22 C17 120.9(4) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C22 C21 C20 118.7(4) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C20 C19 122.3(4) . . ?
C21 C20 N2 120.9(4) . . ?
C19 C20 N2 116.8(4) . . ?
C18 C19 C20 117.4(4) . . ?
C18 C19 H19 121.3 . . ?
C20 C19 H19 121.3 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C25 C23 H23A 109.5 . . ?
C25 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C25 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 C23 122.9(4) . . ?
O3 C25 C24 121.1(4) . . ?
C23 C25 C24 116.0(4) . . ?
C15 N1 C7 121.4(4) . . ?
C15 N1 C16 120.0(4) . . ?
C7 N1 C16 118.7(4) . . ?
O1 N2 O2 122.6(4) . . ?
O1 N2 C20 120.2(3) . . ?
O2 N2 C20 117.3(4) . . ?
S2 Ni1 S4 178.66(5) . . ?
S2 Ni1 S1 93.22(5) . . ?
S4 Ni1 S1 85.46(4) . . ?
S2 Ni1 S3 88.27(4) . . ?
S4 Ni1 S3 93.05(4) . . ?
S1 Ni1 S3 178.47(5) . . ?
C6 S3 Ni1 101.54(15) . . ?
C5 S4 Ni1 102.12(16) . . ?
C3 S1 Ni1 102.38(16) . . ?
C2 S2 Ni1 101.66(15) . . ?
C1 S9 C2 98.1(2) . . ?
C3 S8 C1 98.0(2) . . ?
C4 S6 C6 97.8(2) . . ?
C4 S5 C5 97.5(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C4 S7 1.613(4) . ?
C4 S5 1.724(4) . ?
C4 S6 1.726(4) . ?
C5 C6 1.333(6) . ?
C5 S4 1.691(4) . ?
C5 S5 1.742(4) . ?
C6 S3 1.695(4) . ?
C6 S6 1.733(4) . ?
C3 C2 1.334(6) . ?
C3 S1 1.700(4) . ?
C3 S8 1.721(4) . ?
C2 S2 1.702(4) . ?
C2 S9 1.746(4) . ?
C1 S10 1.613(4) . ?
C1 S9 1.722(4) . ?
C1 S8 1.731(4) . ?
C7 N1 1.377(5) . ?
C7 C12 1.382(6) . ?
C7 C8 1.400(6) . ?
C8 C9 1.353(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.358(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.403(6) . ?
C13 C14 1.349(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(6) . ?
C14 H14 0.9300 . ?
C15 N1 1.314(5) . ?
C15 H15 0.9300 . ?
C16 N1 1.486(5) . ?
C16 C17 1.505(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.358(6) . ?
C17 C18 1.395(6) . ?
C22 C21 1.356(6) . ?
C22 H22 0.9300 . ?
C21 C20 1.372(6) . ?
C21 H21 0.9300 . ?
C20 C19 1.391(6) . ?
C20 N2 1.448(5) . ?
C19 C18 1.356(6) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C23 C25 1.485(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.489(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O3 1.205(5) . ?
N2 O1 1.211(4) . ?
N2 O2 1.237(4) . ?
Ni1 S2 2.1300(13) . ?
Ni1 S4 2.1316(13) . ?
Ni1 S1 2.1400(13) . ?
Ni1 S3 2.1522(13) . ?
