#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:39:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179071 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/33/4303359.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_4303359
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                106.482(5)
_cell_angle_beta                 102.477(5)
_cell_angle_gamma                92.807(5)
_cell_formula_units_Z            2
_cell_length_a                   8.026(2)
_cell_length_b                   12.499(4)
_cell_length_c                   16.496(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1538.6(8)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7649
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.672
_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         0.340
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0566
_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)+(0.0694P)²+0.9442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                3997
_reflns_number_total             5320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900090e_si_003.cif
_cod_data_source_block           2aHT
_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_original_cell_volume        1538.5(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4303359
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
Ni1 Ni 0.36006(7) 0.92925(5) 0.06052(4) 0.03852(18) Uani 1 1 d . . .
S1 S 0.46812(15) 0.95666(10) 0.19717(8) 0.0458(3) Uani 1 1 d . . .
S2 S 0.19187(16) 1.05696(10) 0.08493(8) 0.0463(3) Uani 1 1 d . . .
S3 S 0.25384(16) 0.90326(10) -0.07627(8) 0.0462(3) Uani 1 1 d . . .
S4 S 0.51991(15) 0.79571(10) 0.03568(8) 0.0469(3) Uani 1 1 d . . .
S5 S 0.56827(17) 0.64108(11) -0.13338(9) 0.0534(3) Uani 1 1 d . . .
S6 S 0.32013(17) 0.73760(11) -0.23554(9) 0.0539(3) Uani 1 1 d . . .
S7 S 0.4895(2) 0.54934(13) -0.32536(10) 0.0693(4) Uani 1 1 d . . .
S8 S 0.39526(18) 1.12015(13) 0.35642(8) 0.0588(4) Uani 1 1 d . . .
S9 S 0.13840(17) 1.21074(11) 0.25331(9) 0.0520(3) Uani 1 1 d . . .
S10 S 0.21528(19) 1.30078(13) 0.44655(8) 0.0588(4) Uani 1 1 d . . .
C1 C 0.2460(7) 1.2154(4) 0.3570(3) 0.0518(12) Uani 1 1 d . . .
C2 C 0.2382(5) 1.1040(4) 0.1959(3) 0.0384(10) Uani 1 1 d . . .
C3 C 0.3600(6) 1.0616(4) 0.2450(3) 0.0401(10) Uani 1 1 d . . .
C4 C 0.4599(7) 0.6368(4) -0.2364(4) 0.0537(12) Uani 1 1 d . . .
C5 C 0.4736(6) 0.7487(4) -0.0747(3) 0.0409(10) Uani 1 1 d . . .
C6 C 0.3566(6) 0.7955(4) -0.1237(3) 0.0420(10) Uani 1 1 d . . .
C7 C 0.8214(6) 0.8966(4) 0.3251(3) 0.0475(11) Uani 1 1 d . . .
C8 C 0.8993(7) 1.0076(5) 0.3628(4) 0.0630(15) Uani 1 1 d . . .
H8 H 0.9745 1.0374 0.3370 0.076 Uiso 1 1 calc R . .
C9 C 0.8646(8) 1.0704(5) 0.4363(4) 0.0726(18) Uani 1 1 d . . .
H9 H 0.9180 1.1438 0.4611 0.087 Uiso 1 1 calc R . .
C10 C 0.7525(8) 1.0305(6) 0.4768(4) 0.0736(18) Uani 1 1 d . . .
H10 H 0.7302 1.0766 0.5274 0.088 Uiso 1 1 calc R . .
C11 C 0.6757(8) 0.9234(5) 0.4418(4) 0.0641(15) Uani 1 1 d . . .
H11 H 0.6028 0.8952 0.4696 0.077 Uiso 1 1 calc R . .
C12 C 0.7055(6) 0.8546(4) 0.3637(3) 0.0492(12) Uani 1 1 d . . .
C13 C 0.6238(7) 0.7448(5) 0.3240(4) 0.0572(13) Uani 1 1 d . . .
H13 H 0.5488 0.7151 0.3500 0.069 Uiso 1 1 calc R . .
C14 C 0.6522(7) 0.6827(4) 0.2497(4) 0.0566(13) Uani 1 1 d . . .
H14 H 0.5946 0.6106 0.2229 0.068 Uiso 1 1 calc R . .
C15 C 0.7688(6) 0.7255(4) 0.2118(3) 0.0494(12) Uani 1 1 d . . .
H15 H 0.7879 0.6819 0.1595 0.059 Uiso 1 1 calc R . .
C16 C 0.9779(6) 0.8690(4) 0.2069(4) 0.0519(12) Uani 1 1 d . . .
H16A H 0.9276 0.9239 0.1806 0.062 Uiso 1 1 calc R . .
H16B H 1.0797 0.9072 0.2516 0.062 Uiso 1 1 calc R . .
C17 C 1.0301(6) 0.7802(4) 0.1393(4) 0.0526(12) Uani 1 1 d . . .
C18 C 0.9760(6) 0.7734(5) 0.0542(4) 0.0538(13) Uani 1 1 d . . .
H18 H 0.9006 0.8223 0.0385 0.065 Uiso 1 1 calc R . .
C19 C 1.0293(6) 0.6964(5) -0.0093(4) 0.0576(14) Uani 1 1 d . . .
H19 H 0.9924 0.6932 -0.0675 0.069 Uiso 1 1 calc R . .
C20 C 1.1385(6) 0.6242(4) 0.0151(3) 0.0486(12) Uani 1 1 d . . .
C21 C 1.1959(7) 0.6282(4) 0.1000(3) 0.0523(12) Uani 1 1 d . . .
H21 H 1.2702 0.5784 0.1150 0.063 Uiso 1 1 calc R . .
C22 C 1.1428(7) 0.7063(5) 0.1628(3) 0.0555(13) Uani 1 1 d . . .
H22 H 1.1816 0.7103 0.2210 0.067 Uiso 1 1 calc R . .
C23 C 0.9728(7) 0.4603(5) 0.6548(3) 0.0608(14) Uani 1 1 d . . .
H23A H 0.9711 0.4770 0.7151 0.091 Uiso 1 1 calc R . .
H23B H 0.9446 0.5240 0.6352 0.091 Uiso 1 1 calc R . .
H23C H 1.0853 0.4436 0.6479 0.091 Uiso 1 1 calc R . .
C24 C 0.7492(7) 0.3697(5) 0.5197(3) 0.0584(14) Uani 1 1 d . . .
H24A H 0.8271 0.3761 0.4841 0.088 Uiso 1 1 calc R . .
H24B H 0.6884 0.4346 0.5293 0.088 Uiso 1 1 calc R . .
H24C H 0.6687 0.3034 0.4907 0.088 Uiso 1 1 calc R . .
C25 C 0.8452(7) 0.3619(5) 0.6026(3) 0.0613(14) Uani 1 1 d . . .
N1 N 0.8518(5) 0.8269(3) 0.2492(2) 0.0427(9) Uani 1 1 d . . .
N2 N 1.1981(7) 0.5415(4) -0.0518(4) 0.0660(13) Uani 1 1 d . . .
O1 O 1.1506(5) 0.5414(3) -0.1264(3) 0.0694(11) Uani 1 1 d . . .
O2 O 1.2937(5) 0.4763(4) -0.0297(3) 0.0661(10) Uani 1 1 d . . .
O3 O 0.8279(5) 0.2833(3) 0.6269(2) 0.0610(10) 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
S2 Ni1 S1 92.96(5) . . ?
S2 Ni1 S4 177.50(6) . . ?
S1 Ni1 S4 87.21(5) . . ?
S2 Ni1 S3 86.98(5) . . ?
S1 Ni1 S3 179.38(6) . . ?
S4 Ni1 S3 92.87(5) . . ?
C3 S1 Ni1 102.47(15) . . ?
C2 S2 Ni1 102.42(15) . . ?
C6 S3 Ni1 102.27(16) . . ?
C5 S4 Ni1 102.60(16) . . ?
C4 S5 C5 98.4(2) . . ?
C4 S6 C6 98.0(2) . . ?
C3 S8 C1 98.3(2) . . ?
C1 S9 C2 97.8(2) . . ?
S10 C1 S9 124.7(3) . . ?
S10 C1 S8 123.0(3) . . ?
S9 C1 S8 112.3(3) . . ?
C3 C2 S2 121.4(4) . . ?
C3 C2 S9 115.8(4) . . ?
S2 C2 S9 122.8(2) . . ?
C2 C3 S1 120.8(4) . . ?
C2 C3 S8 115.8(4) . . ?
S1 C3 S8 123.5(2) . . ?
S7 C4 S5 123.8(3) . . ?
S7 C4 S6 123.7(3) . . ?
S5 C4 S6 112.4(3) . . ?
C6 C5 S4 120.9(4) . . ?
C6 C5 S5 115.3(4) . . ?
S4 C5 S5 123.7(3) . . ?
C5 C6 S3 121.3(4) . . ?
C5 C6 S6 115.8(4) . . ?
S3 C6 S6 122.9(3) . . ?
N1 C7 C12 118.3(4) . . ?
N1 C7 C8 122.5(5) . . ?
C12 C7 C8 119.2(5) . . ?
C9 C8 C7 119.5(6) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 122.5(6) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C11 C10 C9 119.2(6) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C13 118.9(5) . . ?
C7 C12 C11 119.0(5) . . ?
C13 C12 C11 122.1(5) . . ?
C14 C13 C12 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.8(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N1 C15 C14 120.8(5) . . ?
N1 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 N1 114.4(4) . . ?
C17 C16 H16A 108.7 . . ?
N1 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
N1 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C22 119.1(5) . . ?
C18 C17 C16 120.2(5) . . ?
C22 C17 C16 120.6(5) . . ?
C17 C18 C19 121.6(5) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 118.2(5) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C21 C20 C19 122.0(5) . . ?
C21 C20 N2 118.8(5) . . ?
C19 C20 N2 119.2(5) . . ?
C20 C21 C22 119.2(5) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C17 119.9(5) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
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 C24 123.5(6) . . ?
O3 C25 C23 121.5(5) . . ?
C24 C25 C23 115.0(5) . . ?
C15 N1 C7 121.4(4) . . ?
C15 N1 C16 119.0(4) . . ?
C7 N1 C16 119.5(4) . . ?
O1 N2 O2 123.1(6) . . ?
O1 N2 C20 118.1(6) . . ?
O2 N2 C20 118.8(5) . . ?
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 S2 2.1480(14) . ?
Ni1 S1 2.1539(14) . ?
Ni1 S4 2.1560(14) . ?
Ni1 S3 2.1562(14) . ?
S1 C3 1.707(5) . ?
S2 C2 1.705(5) . ?
S3 C6 1.702(5) . ?
S4 C5 1.697(5) . ?
S5 C4 1.718(6) . ?
S5 C5 1.733(5) . ?
S6 C4 1.727(6) . ?
S6 C6 1.733(5) . ?
S7 C4 1.634(6) . ?
S8 C3 1.728(5) . ?
S8 C1 1.729(5) . ?
S9 C1 1.725(5) . ?
S9 C2 1.742(5) . ?
S10 C1 1.634(5) . ?
C2 C3 1.358(6) . ?
C5 C6 1.368(6) . ?
C7 N1 1.386(6) . ?
C7 C12 1.395(7) . ?
C7 C8 1.400(7) . ?
C8 C9 1.338(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.353(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.408(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(7) . ?
C13 C14 1.324(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(7) . ?
C14 H14 0.9300 . ?
C15 N1 1.314(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.482(8) . ?
C16 N1 1.499(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.354(7) . ?
C17 C22 1.399(7) . ?
C18 C19 1.367(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.362(7) . ?
C20 N2 1.464(7) . ?
C21 C22 1.365(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C25 1.482(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.450(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O3 1.174(7) . ?
N2 O1 1.208(6) . ?
N2 O2 1.222(7) . ?
