#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/56/7215615.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_7215615
loop_
_publ_author_name
'Sekiya, Ryo'
'Nishikiori, Shin-ichi'
'Kuroda, Reiko'
_publ_section_title
;
 Combination between metal--ligand coordination and hydrogen bond
 interaction: a facile route for the construction of 3D coordination
 networks with the ability to include relatively large aromatic molecules
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2251
_journal_paper_doi               10.1039/b911849g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C14 H12 N6 Ni O2 S2, C8 H5'
_chemical_formula_sum            'C22 H17 N6 Ni O2 S2'
_chemical_formula_weight         520.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-01-09T17:52:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 118.442(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.418(3)
_cell_length_b                   9.5238(8)
_cell_length_c                   15.9371(16)
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      1.43
_cell_volume                     4326.6(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'RIGAKU RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.152
_diffrn_reflns_av_unetI/netI     0.2387
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24805
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.8959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995'
_exptl_crystal_colour            'bluish green'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0515P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.14
_reflns_number_gt                2759
_reflns_number_total             6259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911849g.txt
_cod_data_source_block           pyrene_inclusion_compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_diffrn_radiation_probe' value 'X-ray' changed to
'x-ray' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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_original_sg_symbol_H-M      C2/c
_cod_database_code               7215615
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.77800(15) 0.8629(5) 0.5808(3) 0.0205(10) Uani 1 1 d .
C2 C 0.72186(15) 0.2695(5) 0.6711(3) 0.0187(10) Uani 1 1 d .
C11 C 0.82035(18) 0.3782(5) 0.6136(4) 0.0282(11) Uani 1 1 d .
H11 H 0.7951 0.3145 0.5969 0.034 Uiso 1 1 calc R
C12 C 0.85828(17) 0.3353(6) 0.6030(4) 0.0321(12) Uani 1 1 d .
H12 H 0.8593 0.2433 0.5809 0.038 Uiso 1 1 calc R
C13 C 0.89479(16) 0.4281(7) 0.6249(3) 0.0292(12) Uani 1 1 d .
C14 C 0.89209(16) 0.5590(6) 0.6575(3) 0.0308(12) Uani 1 1 d .
H14 H 0.9163 0.6259 0.6715 0.037 Uiso 1 1 calc R
C15 C 0.85378(15) 0.5929(6) 0.6698(3) 0.0274(11) Uani 1 1 d .
H15 H 0.8531 0.682 0.6959 0.033 Uiso 1 1 calc R
C16 C 0.93779(17) 0.3900(7) 0.6148(4) 0.0360(14) Uani 1 1 d .
C21 C 0.67926(16) 0.5932(5) 0.7049(3) 0.0227(10) Uani 1 1 d .
H21 H 0.6971 0.5211 0.7482 0.027 Uiso 1 1 calc R
C22 C 0.63780(16) 0.6368(5) 0.7024(3) 0.0238(11) Uani 1 1 d .
H22 H 0.6268 0.5918 0.7412 0.029 Uiso 1 1 calc R
C23 C 0.61283(16) 0.7452(6) 0.6434(3) 0.0254(11) Uani 1 1 d .
C24 C 0.62936(16) 0.8072(6) 0.5869(3) 0.0265(11) Uani 1 1 d .
H24 H 0.6129 0.8827 0.5454 0.032 Uiso 1 1 calc R
C25 C 0.67076(16) 0.7561(5) 0.5923(3) 0.0239(11) Uani 1 1 d .
H25 H 0.6824 0.7996 0.5541 0.029 Uiso 1 1 calc R
C26 C 0.56647(17) 0.7863(6) 0.6387(3) 0.0307(12) Uani 1 1 d .
N1 N 0.73875(13) 0.3747(4) 0.6675(2) 0.0204(8) Uani 1 1 d .
N2 N 0.76877(13) 0.7706(4) 0.6153(2) 0.0196(8) Uani 1 1 d .
N11 N 0.81752(13) 0.5049(4) 0.6464(2) 0.0215(9) Uani 1 1 d .
N12 N 0.95670(18) 0.2704(6) 0.6504(4) 0.0583(17) Uani 1 1 d .
H12A H 0.9819 0.2426 0.6475 0.07 Uiso 1 1 calc R
H12B H 0.9444 0.2165 0.6776 0.07 Uiso 1 1 calc R
N21 N 0.69490(13) 0.6497(4) 0.6480(3) 0.0199(9) Uani 1 1 d .
N22 N 0.54495(15) 0.8971(5) 0.5892(3) 0.0414(13) Uani 1 1 d .
H22A H 0.5186 0.9253 0.5871 0.05 Uiso 1 1 calc R
H22B H 0.5567 0.9437 0.5578 0.05 Uiso 1 1 calc R
O11 O 0.95261(13) 0.4714(5) 0.5757(3) 0.0485(12) Uani 1 1 d .
O21 O 0.55184(12) 0.7166(5) 0.6841(3) 0.0424(11) Uani 1 1 d .
S1 S 0.79120(4) 0.99180(14) 0.52844(8) 0.0240(3) Uani 1 1 d .
S2 S 0.69778(4) 0.11928(14) 0.67588(8) 0.0231(3) Uani 1 1 d .
Ni1 Ni 0.75576(2) 0.57431(7) 0.64825(4) 0.01655(14) Uani 1 1 d .
C101 C 0.4619(2) 0.6913(9) 0.3764(5) 0.066(2) Uani 1 1 d .
H101 H 0.4545 0.7625 0.3296 0.079 Uiso 1 1 calc R
C102 C 0.5056(2) 0.6197(8) 0.4104(4) 0.0515(18) Uani 1 1 d .
C103 C 0.5366(3) 0.6453(10) 0.3793(5) 0.077(3) Uani 1 1 d .
H103 H 0.5294 0.7145 0.3313 0.092 Uiso 1 1 calc R
C104 C 0.51631(19) 0.5145(8) 0.4823(4) 0.0450(16) Uani 1 1 d .
C105 C 0.5591(2) 0.4407(8) 0.5205(5) 0.0525(18) Uani 1 1 d .
C106 C 0.5907(2) 0.4743(9) 0.4853(5) 0.067(2) Uani 1 1 d .
H106 H 0.6201 0.428 0.51 0.08 Uiso 1 1 calc R
C107 C 0.4318(3) 0.6646(9) 0.4058(5) 0.073(2) Uani 1 1 d .
H107 H 0.403 0.7148 0.3789 0.087 Uiso 1 1 calc R
C108 C 0.5782(3) 0.5758(11) 0.4139(5) 0.085(3) Uani 1 1 d .
H108 H 0.599 0.5966 0.3893 0.103 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 0 '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 0.006 '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 C1 S1 178.1(4) . .
N1 C2 S2 179.8(4) . .
N11 C11 C12 123.1(5) . .
N11 C11 H11 118.4 . .
C12 C11 H11 118.4 . .
C11 C12 C13 119.0(5) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C14 C13 C12 118.5(4) . .
C14 C13 C16 119.0(5) . .
C12 C13 C16 122.6(5) . .
C13 C14 C15 119.3(5) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
N11 C15 C14 122.7(5) . .
N11 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
O11 C16 N12 124.2(5) . .
O11 C16 C13 120.2(5) . .
N12 C16 C13 115.6(5) . .
N21 C21 C22 122.1(4) . .
N21 C21 H21 119 . .
C22 C21 H21 119 . .
C23 C22 C21 119.5(4) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C22 C23 C24 118.9(4) . .
C22 C23 C26 118.4(4) . .
C24 C23 C26 122.6(5) . .
C23 C24 C25 118.2(5) . .
C23 C24 H24 120.9 . .
C25 C24 H24 120.9 . .
N21 C25 C24 123.4(4) . .
N21 C25 H25 118.3 . .
C24 C25 H25 118.3 . .
O21 C26 N22 123.2(4) . .
O21 C26 C23 118.7(5) . .
N22 C26 C23 118.1(4) . .
C2 N1 Ni1 169.1(4) . .
C1 N2 Ni1 163.1(3) . .
C11 N11 C15 117.3(4) . .
C11 N11 Ni1 121.9(3) . .
C15 N11 Ni1 120.5(3) . .
C16 N12 H12A 120 . .
C16 N12 H12B 120 . .
H12A N12 H12B 120 . .
C25 N21 C21 117.7(4) . .
C25 N21 Ni1 121.1(3) . .
C21 N21 Ni1 121.2(3) . .
C26 N22 H22A 120 . .
C26 N22 H22B 120 . .
H22A N22 H22B 120 . .
C1 S1 Ni1 102.19(16) . 7_666
C2 S2 Ni1 98.88(16) . 4_646
N2 Ni1 N1 174.47(14) . .
N2 Ni1 N21 89.73(15) . .
N1 Ni1 N21 89.90(15) . .
N2 Ni1 N11 88.28(15) . .
N1 Ni1 N11 92.05(15) . .
N21 Ni1 N11 177.98(16) . .
N2 Ni1 S2 92.50(10) . 4_656
N1 Ni1 S2 93.02(11) . 4_656
N21 Ni1 S2 90.41(10) . 4_656
N11 Ni1 S2 90.02(10) . 4_656
N2 Ni1 S1 91.71(10) . 7_666
N1 Ni1 S1 82.78(11) . 7_666
N21 Ni1 S1 90.93(11) . 7_666
N11 Ni1 S1 88.79(10) . 7_666
S2 Ni1 S1 175.60(5) 4_656 7_666
C107 C101 C102 123.5(7) . .
C107 C101 H101 118.3 . .
C102 C101 H101 118.3 . .
C103 C102 C101 123.9(7) . .
C103 C102 C104 118.9(7) . .
C101 C102 C104 117.2(6) . .
C102 C103 C108 122.4(8) . .
C102 C103 H103 118.8 . .
C108 C103 H103 118.8 . .
C105 C104 C102 120.5(6) . .
C105 C104 C104 119.3(8) . 5_666
C102 C104 C104 120.1(7) . 5_666
C104 C105 C106 117.7(7) . .
C104 C105 C107 117.9(6) . 5_666
C106 C105 C107 124.4(7) . 5_666
C108 C106 C105 119.6(7) . .
C108 C106 H106 120.2 . .
C105 C106 H106 120.2 . .
C101 C107 C105 121.9(7) . 5_666
C101 C107 H107 119.1 . .
C105 C107 H107 119.1 5_666 .
C103 C108 C106 120.9(7) . .
C103 C108 H108 119.6 . .
C106 C108 H108 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.149(6) .
C1 S1 1.651(5) .
C2 N1 1.156(6) .
C2 S2 1.649(5) .
C11 N11 1.335(6) .
C11 C12 1.381(6) .
C11 H11 0.95 .
C12 C13 1.382(7) .
C12 H12 0.95 .
C13 C14 1.369(8) .
C13 C16 1.521(6) .
C14 C15 1.385(6) .
C14 H14 0.95 .
C15 N11 1.344(6) .
C15 H15 0.95 .
C16 O11 1.226(6) .
C16 N12 1.290(7) .
C21 N21 1.345(5) .
C21 C22 1.389(6) .
C21 H21 0.95 .
C22 C23 1.371(7) .
C22 H22 0.95 .
C23 C24 1.381(6) .
C23 C26 1.519(6) .
C24 C25 1.391(6) .
C24 H24 0.95 .
C25 N21 1.329(6) .
C25 H25 0.95 .
C26 O21 1.232(6) .
C26 N22 1.302(7) .
N1 Ni1 2.043(4) .
N2 Ni1 2.040(4) .
N11 Ni1 2.122(4) .
N12 H12A 0.88 .
N12 H12B 0.88 .
N21 Ni1 2.098(4) .
N22 H22A 0.88 .
N22 H22B 0.88 .
S1 Ni1 2.5612(13) 7_666
S2 Ni1 2.5074(13) 4_646
Ni1 S2 2.5074(13) 4_656
Ni1 S1 2.5612(13) 7_666
C101 C107 1.292(9) .
C101 C102 1.425(10) .
C101 H101 0.95 .
C102 C103 1.340(8) .
C102 C104 1.435(9) .
C103 C108 1.360(11) .
C103 H103 0.95 .
C104 C105 1.409(8) .
C104 C104 1.442(11) 5_666
C105 C106 1.419(9) .
C105 C107 1.463(10) 5_666
C106 C108 1.398(11) .
C106 H106 0.95 .
C107 C105 1.463(10) 5_666
C107 H107 0.95 .
C108 H108 0.95 .
_cod_duplicate_entry 7201445
