#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:39:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179071 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/33/4303358.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_4303358
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'
_chemical_formula_sum            'C22 H13 N2 Ni O2 S10'
_chemical_formula_weight         716.65
_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                 99.611(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.496(4)
_cell_length_b                   10.956(3)
_cell_length_c                   14.690(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2776.3(12)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14500
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0528
_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)+(0.08P)²+1.25P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                3997
_reflns_number_total             5435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900090e_si_002.cif
_cod_data_source_block           1a
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303358
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.54212(3) 0.33198(4) 0.98589(3) 0.04192(16) Uani 1 1 d . . .
S1 S 0.41828(6) 0.31922(9) 0.94491(6) 0.0429(2) Uani 1 1 d . . .
S2 S 0.53339(6) 0.34247(11) 1.13048(6) 0.0526(3) Uani 1 1 d . . .
S3 S 0.66641(6) 0.34547(11) 1.02766(7) 0.0536(3) Uani 1 1 d . . .
S4 S 0.55000(6) 0.32172(10) 0.84149(6) 0.0487(3) Uani 1 1 d . . .
S5 S 0.68920(6) 0.31989(11) 0.74292(7) 0.0539(3) Uani 1 1 d . . .
S6 S 0.79541(6) 0.34416(11) 0.91336(8) 0.0574(3) Uani 1 1 d . . .
S7 S 0.85766(6) 0.31371(11) 0.73849(8) 0.0599(3) Uani 1 1 d . . .
S8 S 0.28777(6) 0.32841(11) 1.05605(8) 0.0567(3) Uani 1 1 d . . .
S9 S 0.39363(6) 0.35104(10) 1.22738(7) 0.0519(3) Uani 1 1 d . . .
S10 S 0.22495(8) 0.34365(13) 1.23145(10) 0.0719(4) Uani 1 1 d . . .
C1 C 0.2990(2) 0.3431(4) 1.1733(3) 0.0562(10) Uani 1 1 d . . .
C2 C 0.4351(2) 0.3425(4) 1.1296(3) 0.0490(9) Uani 1 1 d . . .
C3 C 0.3866(2) 0.3319(4) 1.0480(3) 0.0513(10) Uani 1 1 d . . .
C4 C 0.7841(3) 0.3281(4) 0.7961(3) 0.0576(11) Uani 1 1 d . . .
C5 C 0.6485(2) 0.3262(3) 0.8430(2) 0.0416(8) Uani 1 1 d . . .
C6 C 0.6984(2) 0.3377(4) 0.9234(3) 0.0526(10) Uani 1 1 d . . .
C7 C 0.2587(2) -0.0108(3) 0.0850(3) 0.0449(8) Uani 1 1 d . . .
C8 C 0.2788(2) -0.0092(3) -0.0036(2) 0.0425(8) Uani 1 1 d . . .
H8 H 0.2411 -0.0215 -0.0554 0.051 Uiso 1 1 calc R . .
C9 C 0.3533(2) 0.0101(3) -0.0131(2) 0.0428(8) Uani 1 1 d . . .
H9 H 0.3664 0.0105 -0.0719 0.051 Uiso 1 1 calc R . .
C10 C 0.4111(2) 0.0296(3) 0.0631(2) 0.0427(8) Uani 1 1 d . . .
H10 H 0.4619 0.0438 0.0547 0.051 Uiso 1 1 calc R . .
C11 C 0.3938(2) 0.0280(3) 0.1481(2) 0.0426(8) Uani 1 1 d . . .
H11 H 0.4332 0.0385 0.1985 0.051 Uiso 1 1 calc R . .
C12 C 0.3191(2) 0.0111(3) 0.1630(3) 0.0447(8) Uani 1 1 d . . .
C13 C 0.2973(2) 0.0119(4) 0.2513(2) 0.0447(8) Uani 1 1 d . . .
H13 H 0.3347 0.0274 0.3028 0.054 Uiso 1 1 calc R . .
C14 C 0.2252(2) -0.0087(3) 0.2626(2) 0.0435(8) Uani 1 1 d . . .
H14 H 0.2112 -0.0080 0.3210 0.052 Uiso 1 1 calc R . .
C15 C 0.1716(2) -0.0314(4) 0.1851(2) 0.0456(9) Uani 1 1 d . . .
H15 H 0.1214 -0.0507 0.1933 0.055 Uiso 1 1 calc R . .
C16 C 0.1211(2) -0.0426(3) 0.0228(2) 0.0443(8) Uani 1 1 d . . .
H16A H 0.0767 -0.0789 0.0442 0.053 Uiso 1 1 calc R . .
H16B H 0.1372 -0.0970 -0.0225 0.053 Uiso 1 1 calc R . .
C17 C 0.0984(2) 0.0789(4) -0.0212(2) 0.0441(8) Uani 1 1 d . . .
C18 C 0.0926(2) 0.1855(4) 0.0274(3) 0.0474(9) Uani 1 1 d . . .
H18 H 0.1034 0.1829 0.0916 0.057 Uiso 1 1 calc R . .
C19 C 0.0721(2) 0.2915(4) -0.0136(3) 0.0472(9) Uani 1 1 d . . .
H19 H 0.0680 0.3615 0.0210 0.057 Uiso 1 1 calc R . .
C20 C 0.0573(2) 0.2949(4) -0.1071(3) 0.0503(9) Uani 1 1 d . . .
C21 C 0.0609(2) 0.1962(4) -0.1585(3) 0.0467(9) Uani 1 1 d . . .
H21 H 0.0507 0.2016 -0.2225 0.056 Uiso 1 1 calc R . .
C22 C 0.0798(2) 0.0856(4) -0.1161(2) 0.0456(9) Uani 1 1 d . . .
H22 H 0.0801 0.0152 -0.1515 0.055 Uiso 1 1 calc R . .
N1 N 0.18570(18) -0.0278(3) 0.1023(2) 0.0464(7) Uani 1 1 d . . .
N2 N 0.0412(2) 0.4155(4) -0.1560(3) 0.0588(9) Uani 1 1 d . . .
O1 O 0.02773(19) 0.5011(3) -0.1114(2) 0.0686(8) Uani 1 1 d . . .
O2 O 0.03292(18) 0.4149(3) -0.2354(2) 0.0633(8) 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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
S4 Ni1 S1 87.02(4) . . ?
S4 Ni1 S2 179.62(4) . . ?
S1 Ni1 S2 92.61(4) . . ?
S4 Ni1 S3 93.23(4) . . ?
S1 Ni1 S3 179.69(5) . . ?
S2 Ni1 S3 87.14(4) . . ?
C3 S1 Ni1 102.01(16) . . ?
C2 S2 Ni1 103.16(14) . . ?
C6 S3 Ni1 101.84(15) . . ?
C5 S4 Ni1 102.41(12) . . ?
C4 S5 C5 96.6(2) . . ?
C4 S6 C6 97.6(2) . . ?
C1 S8 C3 96.7(2) . . ?
C1 S9 C2 96.8(2) . . ?
S10 C1 S8 123.3(3) . . ?
S10 C1 S9 122.3(3) . . ?
S8 C1 S9 114.3(2) . . ?
C3 C2 S9 117.1(3) . . ?
C3 C2 S2 119.1(3) . . ?
S9 C2 S2 123.8(3) . . ?
C2 C3 S1 123.0(3) . . ?
C2 C3 S8 114.9(3) . . ?
S1 C3 S8 122.0(3) . . ?
S7 C4 S6 123.6(3) . . ?
S7 C4 S5 122.4(3) . . ?
S6 C4 S5 113.8(2) . . ?
C6 C5 S4 120.9(3) . . ?
C6 C5 S5 116.5(3) . . ?
S4 C5 S5 122.6(2) . . ?
C5 C6 S3 121.6(3) . . ?
C5 C6 S6 115.4(3) . . ?
S3 C6 S6 123.0(2) . . ?
N1 C7 C8 124.4(3) . . ?
N1 C7 C12 117.5(3) . . ?
C8 C7 C12 118.1(3) . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.7(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 123.8(3) . . ?
C11 C12 C7 119.1(3) . . ?
C13 C12 C7 117.1(3) . . ?
C14 C13 C12 121.7(4) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 117.6(3) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
N1 C15 C14 124.7(4) . . ?
N1 C15 H15 117.7 . . ?
C14 C15 H15 117.7 . . ?
N1 C16 C17 110.6(3) . . ?
N1 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C22 C17 C18 116.9(4) . . ?
C22 C17 C16 118.8(3) . . ?
C18 C17 C16 124.2(3) . . ?
C19 C18 C17 122.8(4) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C18 C19 C20 118.3(4) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 122.4(4) . . ?
C21 C20 N2 117.8(4) . . ?
C19 C20 N2 119.7(4) . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C17 120.1(4) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C15 N1 C7 121.2(3) . . ?
C15 N1 C16 119.9(3) . . ?
C7 N1 C16 118.8(3) . . ?
O2 N2 O1 124.0(4) . . ?
O2 N2 C20 117.4(4) . . ?
O1 N2 C20 117.8(4) . . ?
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
Ni1 S4 2.1515(11) . ?
Ni1 S1 2.1542(11) . ?
Ni1 S2 2.1578(12) . ?
Ni1 S3 2.1637(12) . ?
S1 C3 1.703(4) . ?
S2 C2 1.718(4) . ?
S3 C6 1.718(4) . ?
S4 C5 1.720(4) . ?
S5 C4 1.715(5) . ?
S5 C5 1.739(3) . ?
S6 C4 1.710(5) . ?
S6 C6 1.730(4) . ?
S7 C4 1.661(4) . ?
S8 C1 1.707(5) . ?
S8 C3 1.753(4) . ?
S9 C1 1.715(5) . ?
S9 C2 1.717(4) . ?
S10 C1 1.668(4) . ?
C2 C3 1.353(6) . ?
C5 C6 1.353(6) . ?
C7 N1 1.356(5) . ?
C7 C8 1.404(5) . ?
C7 C12 1.443(5) . ?
C8 C9 1.352(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.333(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.412(5) . ?
C13 C14 1.318(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(5) . ?
C14 H14 0.9300 . ?
C15 N1 1.282(5) . ?
C15 H15 0.9300 . ?
C16 N1 1.493(5) . ?
C16 C17 1.504(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.379(5) . ?
C17 C18 1.382(5) . ?
C18 C19 1.330(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.356(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.326(5) . ?
C20 N2 1.508(5) . ?
C21 C22 1.378(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
N2 O2 1.151(4) . ?
N2 O1 1.191(5) . ?
