#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:10:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180028 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/22/7032292.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_7032292
loop_
_publ_author_name
'Shi, Zhi-Qiang'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Syntheses, crystal structures, and optical properties of five metal
 complexes constructed from a V-shaped thiophene-containing ligand and
 different dicarboxylate ligands.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13250
_journal_page_last               13258
_journal_paper_doi               10.1039/c4dt01400f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C26 H18 N4 Ni O5 S'
_chemical_formula_sum            'C26 H18 N4 Ni O5 S'
_chemical_formula_weight         557.21
_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                108.5470(10)
_cell_angle_beta                 97.0040(10)
_cell_angle_gamma                107.9800(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1634(8)
_cell_length_b                   11.7309(11)
_cell_length_c                   13.7734(11)
_cell_measurement_reflns_used    3162
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.37
_cell_volume                     1436.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7912
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.9114
_exptl_absorpt_correction_T_min  0.8215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0574P)²+0.0905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                3984
_reflns_number_total             5060
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031602
_cod_data_source_file            c4dt01400f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7032292
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
C1 C 0.7068(2) 1.1682(2) 0.29622(19) 0.0362(5) Uani 1 1 d .
C2 C 0.8576(2) 1.2252(2) 0.36352(18) 0.0336(5) Uani 1 1 d .
C3 C 0.8904(3) 1.3098(3) 0.4681(2) 0.0483(7) Uani 1 1 d .
H3 H 0.8188 1.3309 0.4966 0.058 Uiso 1 1 calc R
C4 C 1.0277(3) 1.3625(3) 0.5298(2) 0.0601(8) Uani 1 1 d .
H4 H 1.0479 1.4177 0.5999 0.072 Uiso 1 1 calc R
C5 C 1.1360(3) 1.3334(3) 0.4876(2) 0.0510(7) Uani 1 1 d .
H5 H 1.2288 1.3694 0.5293 0.061 Uiso 1 1 calc R
C6 C 1.1055(2) 1.2507(2) 0.38356(18) 0.0350(5) Uani 1 1 d .
C7 C 0.9674(2) 1.1966(2) 0.32247(19) 0.0344(5) Uani 1 1 d .
H7 H 0.9472 1.1402 0.2528 0.041 Uiso 1 1 calc R
C8 C 1.2219(2) 1.2199(2) 0.33742(19) 0.0368(5) Uani 1 1 d .
C9 C 0.4158(3) 0.9640(3) 0.3673(2) 0.0693(9) Uani 1 1 d .
H9 H 0.4985 1.0200 0.4195 0.083 Uiso 1 1 calc R
C10 C 0.3447(3) 0.8414(3) 0.3553(3) 0.0701(9) Uani 1 1 d .
H10 H 0.3680 0.7978 0.3964 0.084 Uiso 1 1 calc R
C11 C 0.2418(3) 0.8904(2) 0.2353(2) 0.0430(6) Uani 1 1 d .
H11 H 0.1788 0.8833 0.1767 0.052 Uiso 1 1 calc R
C12 C 0.1270(3) 0.6649(2) 0.22278(19) 0.0423(6) Uani 1 1 d .
C13 C 0.1503(3) 0.5656(3) 0.2489(2) 0.0490(7) Uani 1 1 d .
H13 H 0.2326 0.5842 0.2984 0.059 Uiso 1 1 calc R
C14 C 0.0529(3) 0.4412(3) 0.2022(2) 0.0529(7) Uani 1 1 d .
H14 H 0.0681 0.3756 0.2204 0.063 Uiso 1 1 calc R
C15 C -0.0688(3) 0.4140(3) 0.1272(2) 0.0460(6) Uani 1 1 d .
C16 C -0.0943(3) 0.5120(2) 0.10024(19) 0.0403(6) Uani 1 1 d .
C17 C 0.0044(3) 0.6390(2) 0.14969(19) 0.0423(6) Uani 1 1 d .
H17 H -0.0120 0.7055 0.1337 0.051 Uiso 1 1 calc R
C18 C -0.2258(3) 0.4629(2) 0.0197(2) 0.0404(6) Uani 1 1 d .
C19 C -0.2951(3) 0.3284(2) -0.0124(2) 0.0447(6) Uani 1 1 d .
C20 C -0.4219(3) 0.2616(3) -0.0891(2) 0.0525(7) Uani 1 1 d .
H20 H -0.4685 0.1731 -0.1077 0.063 Uiso 1 1 calc R
C21 C -0.4778(3) 0.3282(3) -0.1373(2) 0.0505(7) Uani 1 1 d .
H21 H -0.5614 0.2841 -0.1907 0.061 Uiso 1 1 calc R
C22 C -0.4098(3) 0.4620(2) -0.1065(2) 0.0413(6) Uani 1 1 d .
C23 C -0.2858(3) 0.5289(2) -0.02816(19) 0.0414(6) Uani 1 1 d .
H23 H -0.2422 0.6181 -0.0074 0.050 Uiso 1 1 calc R
C24 C -0.6071(3) 0.4899(3) -0.2151(2) 0.0501(7) Uani 1 1 d .
H24 H -0.6837 0.4167 -0.2225 0.060 Uiso 1 1 calc R
C25 C -0.6103(3) 0.5798(3) -0.2551(2) 0.0466(6) Uani 1 1 d .
H25 H -0.6915 0.5790 -0.2950 0.056 Uiso 1 1 calc R
C26 C -0.3941(3) 0.6387(2) -0.1720(2) 0.0427(6) Uani 1 1 d .
H26 H -0.2969 0.6849 -0.1430 0.051 Uiso 1 1 calc R
N1 N 0.3509(2) 0.9954(2) 0.29297(16) 0.0432(5) Uani 1 1 d .
N2 N 0.2301(2) 0.7929(2) 0.26987(16) 0.0423(5) Uani 1 1 d .
N3 N -0.4765(2) 0.67299(19) -0.22870(16) 0.0404(5) Uani 1 1 d .
N4 N -0.4681(2) 0.52730(19) -0.16075(16) 0.0397(5) Uani 1 1 d .
Ni1 Ni 0.41422(3) 1.16368(3) 0.26444(2) 0.03499(11) Uani 1 1 d .
O1 O 0.61828(16) 1.20816(17) 0.33788(14) 0.0446(4) Uani 1 1 d .
O2 O 0.67941(18) 1.0866(2) 0.20493(14) 0.0548(5) Uani 1 1 d .
O3 O 1.19719(16) 1.15427(17) 0.23985(13) 0.0409(4) Uani 1 1 d .
O4 O 1.34587(16) 1.26116(18) 0.39678(13) 0.0485(5) Uani 1 1 d .
O5 O 0.41533(18) 1.05290(16) 0.11255(13) 0.0468(4) Uani 1 1 d .
H5B H 0.4740 1.0155 0.1171 0.070 Uiso 1 1 d R
H5C H 0.3323 0.9963 0.0810 0.070 Uiso 1 1 d R
S1 S -0.20260(8) 0.26169(7) 0.05574(6) 0.0566(2) 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
O2 C1 O1 125.1(2) 1 .
O2 C1 O1 125.1(2) . .
O2 C1 C2 118.7(2) 1 .
O2 C1 C2 118.7(2) . .
O1 C1 C2 116.2(2) . .
C3 C2 C7 118.4(2) . .
C3 C2 C1 120.4(2) . .
C7 C2 C1 121.1(2) . .
C4 C3 C2 120.8(2) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 120.1(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 119.8(2) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C7 C6 C5 119.8(2) . .
C7 C6 C8 120.1(2) . .
C5 C6 C8 120.1(2) . .
C6 C7 C2 121.0(2) . .
C6 C7 H7 119.5 . .
C2 C7 H7 119.5 . .
O3 C8 O4 120.4(2) . .
O3 C8 C6 120.2(2) . .
O4 C8 C6 119.4(2) . .
O3 C8 Ni1 60.49(11) . 1_655
O4 C8 Ni1 59.95(12) . 1_655
C6 C8 Ni1 177.99(18) . 1_655
C10 C9 N1 110.8(3) . .
C10 C9 H9 124.6 . .
N1 C9 H9 124.6 . .
C9 C10 N2 106.2(3) . .
C9 C10 H10 126.9 . .
N2 C10 H10 126.9 . .
N1 C11 N2 112.6(2) . .
N1 C11 H11 123.7 . .
N2 C11 H11 123.7 . .
C17 C12 C13 120.4(2) . .
C17 C12 N2 119.4(2) . .
C13 C12 N2 120.1(2) . .
C14 C13 C12 120.6(3) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C15 119.3(2) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C14 C15 C16 121.0(3) . .
C14 C15 S1 126.4(2) . .
C16 C15 S1 112.5(2) . .
C17 C16 C15 119.2(2) . .
C17 C16 C18 128.6(2) . .
C15 C16 C18 112.2(2) . .
C12 C17 C16 119.4(2) . .
C12 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C23 C18 C19 118.9(2) . .
C23 C18 C16 129.2(2) . .
C19 C18 C16 111.9(2) . .
C20 C19 C18 121.5(2) . .
C20 C19 S1 126.2(2) . .
C18 C19 S1 112.3(2) . .
C21 C20 C19 118.8(2) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
C20 C21 C22 120.4(3) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C23 C22 C21 120.8(2) . .
C23 C22 N4 120.3(2) . .
C21 C22 N4 118.9(2) . .
C22 C23 C18 119.7(2) . .
C22 C23 H23 120.2 . .
C18 C23 H23 120.2 . .
C25 C24 N4 106.5(2) . .
C25 C24 H24 126.7 . .
N4 C24 H24 126.7 . .
C24 C25 N3 110.3(2) . .
C24 C25 H25 124.8 . .
N3 C25 H25 124.8 . .
N3 C26 N4 111.8(2) . .
N3 C26 H26 124.1 . .
N4 C26 H26 124.1 . .
C11 N1 C9 104.9(2) . .
C11 N1 Ni1 125.53(17) . .
C9 N1 Ni1 129.33(19) . .
C11 N2 C10 105.5(2) . .
C11 N2 C12 126.9(2) . .
C10 N2 C12 127.5(2) . .
C26 N3 C25 105.3(2) . .
C26 N3 Ni1 126.07(16) . 2_575
C25 N3 Ni1 128.59(17) . 2_575
C26 N4 C24 106.0(2) . .
C26 N4 C22 126.0(2) . .
C24 N4 C22 127.9(2) . .
O1 Ni1 N1 90.69(8) . .
O1 Ni1 N3 90.02(7) . 2_575
N1 Ni1 N3 177.35(8) . 2_575
O1 Ni1 O5 98.84(7) . .
N1 Ni1 O5 87.75(8) . .
N3 Ni1 O5 89.62(7) 2_575 .
O1 Ni1 O4 98.86(6) . 1_455
N1 Ni1 O4 91.46(8) . 1_455
N3 Ni1 O4 90.95(8) 2_575 1_455
O5 Ni1 O4 162.29(6) . 1_455
O1 Ni1 O3 160.47(7) . 1_455
N1 Ni1 O3 89.76(7) . 1_455
N3 Ni1 O3 90.42(7) 2_575 1_455
O5 Ni1 O3 100.69(6) . 1_455
O4 Ni1 O3 61.61(6) 1_455 1_455
O1 Ni1 C8 129.71(7) . 1_455
N1 Ni1 C8 89.85(8) . 1_455
N3 Ni1 C8 91.66(8) 2_575 1_455
O5 Ni1 C8 131.42(7) . 1_455
O4 Ni1 C8 30.87(7) 1_455 1_455
O3 Ni1 C8 30.76(7) 1_455 1_455
C1 O1 Ni1 125.63(16) . .
C8 O3 Ni1 88.75(12) . 1_655
C8 O4 Ni1 89.18(14) . 1_655
Ni1 O5 H5B 108.9 . .
Ni1 O5 H5C 109.4 . .
H5B O5 H5C 109.5 . .
C15 S1 C19 91.05(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.249(3) 1
C1 O2 1.249(3) .
C1 O1 1.254(3) .
C1 C2 1.511(3) .
C2 C3 1.393(3) .
C2 C7 1.393(3) .
C3 C4 1.376(3) .
C3 H3 0.9300 .
C4 C5 1.388(4) .
C4 H4 0.9300 .
C5 C6 1.383(3) .
C5 H5 0.9300 .
C6 C7 1.380(3) .
C6 C8 1.495(3) .
C7 H7 0.9300 .
C8 O3 1.266(3) .
C8 O4 1.269(3) .
C8 Ni1 2.474(2) 1_655
C9 C10 1.341(4) .
C9 N1 1.359(3) .
C9 H9 0.9300 .
C10 N2 1.377(3) .
C10 H10 0.9300 .
C11 N1 1.303(3) .
C11 N2 1.351(3) .
C11 H11 0.9300 .
C12 C17 1.387(3) .
C12 C13 1.399(3) .
C12 N2 1.420(3) .
C13 C14 1.371(4) .
C13 H13 0.9300 .
C14 C15 1.390(4) .
C14 H14 0.9300 .
C15 C16 1.400(3) .
C15 S1 1.751(3) .
C16 C17 1.398(3) .
C16 C18 1.450(3) .
C17 H17 0.9300 .
C18 C23 1.388(3) .
C18 C19 1.405(3) .
C19 C20 1.382(4) .
C19 S1 1.756(3) .
C20 C21 1.374(4) .
C20 H20 0.9300 .
C21 C22 1.398(3) .
C21 H21 0.9300 .
C22 C23 1.374(3) .
C22 N4 1.426(3) .
C23 H23 0.9300 .
C24 C25 1.343(4) .
C24 N4 1.378(3) .
C24 H24 0.9300 .
C25 N3 1.373(3) .
C25 H25 0.9300 .
C26 N3 1.313(3) .
C26 N4 1.359(3) .
C26 H26 0.9300 .
N1 Ni1 2.058(2) .
N3 Ni1 2.059(2) 2_575
Ni1 O1 2.0202(15) .
Ni1 N3 2.059(2) 2_575
Ni1 O5 2.0859(16) .
Ni1 O4 2.1415(17) 1_455
Ni1 O3 2.1532(15) 1_455
Ni1 C8 2.474(2) 1_455
O3 Ni1 2.1532(15) 1_655
O4 Ni1 2.1415(17) 1_655
O5 H5B 0.8500 .
O5 H5C 0.8500 .
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
O5 H5B O2 0.85 2.05 2.678(2) 130.6 1
O5 H5C S1 0.85 2.78 3.4751(18) 139.6 2_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.001 0.019 353 94 ' '
