#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:22:23 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180502 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/71/7217120.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_7217120
loop_
_publ_author_name
'Gao, Xiao Lin'
'Gong, Yun'
'Zhang, Pan'
'Yang, Yong Xi'
'Meng, Jiang Ping'
'Zhang, Miao Miao'
'Yin, Jun Li'
'Lin, Jian Hua'
_publ_section_title
;
 Metal(ii) complexes based on
 4-(2,6-di(pyridin-4-yl)pyridin-4-yl)benzonitrile: structures and
 electrocatalysis in hydrogen evolution reaction from water
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8492
_journal_paper_doi               10.1039/C4CE01259C
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C44 H42 N8 Ni2 O15 S2'
_chemical_formula_weight         1104.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.484(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.286(8)
_cell_length_b                   12.218(14)
_cell_length_c                   24.76(3)
_cell_measurement_reflns_used    2826
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.902
_cell_measurement_theta_min      2.342
_cell_volume                     2204(4)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford XCalibur Eos'
_diffrn_measurement_method       'ω 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  0.0459
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10685
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     1682
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0468
_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)+(0.0526P)²+2.3322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2528
_reflns_number_total             3888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01259c2.cif
_cod_data_source_block           140429d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7217120--7217122.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7217120
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.44159(6) 1.22583(4) 0.231815(18) 0.03660(18) Uani 1 1 d U . .
N1 N 0.7333(4) 1.0096(3) 0.48273(11) 0.0323(7) Uani 1 1 d U . .
N2 N 0.5080(4) 1.1281(3) 0.30011(11) 0.0355(7) Uani 1 1 d U B .
N3 N 0.8984(4) 1.1721(3) 0.66343(12) 0.0382(8) Uani 1 1 d U . .
N4 N 0.9113(11) 0.3688(7) 0.3661(4) 0.073(2) Uani 0.596(9) 1 d PU A 1
O1 O 0.2338(6) 1.1093(4) 0.2054(2) 0.0311(11) Uani 0.50 1 d PDU B 1
O2 O -0.0238(7) 1.1805(5) 0.2546(2) 0.0523(15) Uani 0.50 1 d PDU B 1
O3 O -0.0559(16) 1.0185(7) 0.2010(3) 0.055(3) Uani 0.50 1 d PDU B 1
O4 O -0.0307(17) 1.1902(10) 0.1585(4) 0.055(3) Uani 0.50 1 d PDU B 1
O5 O 0.2621(19) 1.3123(11) 0.2739(5) 0.046(2) Uani 0.48(3) 1 d PU B 1
H5B H 0.2187 1.2665 0.2962 0.055 Uiso 0.48(3) 1 d PR B 1
H5C H 0.1755 1.3252 0.2516 0.055 Uiso 0.48(3) 1 d PR B 1
N4' N 0.8701(18) 0.3362(11) 0.4011(6) 0.074(3) Uani 0.404(9) 1 d PU A 2
O1' O 0.1891(8) 1.1568(5) 0.2321(2) 0.0541(15) Uani 0.50 1 d PDU B 2
O2' O 0.2128(7) 1.0085(5) 0.1735(2) 0.0602(16) Uani 0.50 1 d PDU B 2
O3' O -0.0697(13) 1.0364(8) 0.2230(3) 0.051(2) Uani 0.50 1 d PDU B 2
O4' O 0.0128(16) 1.1584(9) 0.1500(4) 0.049(3) Uani 0.50 1 d PDU B 2
O5' O 0.331(2) 1.3455(13) 0.2888(5) 0.056(3) Uani 0.52(3) 1 d PU B 2
H5'C H 0.2142 1.3463 0.2901 0.067 Uiso 0.52(3) 1 d PR B 2
H5'D H 0.3692 1.4108 0.2852 0.067 Uiso 0.52(3) 1 d PR B 2
O6 O 0.5851(4) 1.1194(2) 0.18245(10) 0.0606(9) Uani 1 1 d U B .
H6C H 0.6795 1.0799 0.1880 0.073 Uiso 1 1 d R . .
H6D H 0.4912 1.0782 0.1809 0.073 Uiso 1 1 d R . .
O7 O 0.6709(4) 1.3191(2) 0.24717(10) 0.0541(8) Uani 1 1 d U B .
H7C H 0.7717 1.2877 0.2550 0.065 Uiso 1 1 d R . .
H7D H 0.6609 1.3765 0.2663 0.065 Uiso 1 1 d R . .
S1 S 0.0297(4) 1.1280(3) 0.20485(13) 0.0346(7) Uani 0.50 1 d PDU B 1
O8 O -0.0274(9) 1.2840(6) 0.2946(3) 0.087(2) Uani 0.50 1 d PU C 2
H8C H 0.0503 1.2363 0.2847 0.105 Uiso 0.50 1 d PR C 2
H8D H -0.0337 1.2835 0.3289 0.105 Uiso 0.50 1 d PR C 2
S1' S 0.0809(4) 1.0912(3) 0.19432(12) 0.0381(7) Uani 0.50 1 d PDU B 2
C1 C 0.6809(4) 0.9467(3) 0.44103(13) 0.0285(8) Uani 1 1 d U B .
C2 C 0.6804(5) 0.8332(3) 0.44318(13) 0.0322(8) Uani 1 1 d U . .
H2 H 0.6411 0.7924 0.4136 0.039 Uiso 1 1 calc R . .
C3 C 0.7393(5) 0.7812(3) 0.49009(14) 0.0328(8) Uani 1 1 d U A .
C4 C 0.7967(5) 0.8470(3) 0.53308(14) 0.0343(8) Uani 1 1 d U . .
H4 H 0.8400 0.8151 0.5648 0.041 Uiso 1 1 calc R . .
C5 C 0.7890(4) 0.9591(3) 0.52840(13) 0.0306(8) Uani 1 1 d U . .
C6 C 0.5592(6) 1.1768(4) 0.34618(15) 0.0476(10) Uani 1 1 d U . .
H6 H 0.5569 1.2528 0.3476 0.057 Uiso 1 1 calc R B .
C7 C 0.6150(6) 1.1208(3) 0.39141(15) 0.0438(10) Uani 1 1 d U B .
H7 H 0.6497 1.1592 0.4223 0.053 Uiso 1 1 calc R . .
C8 C 0.6201(4) 1.0079(3) 0.39146(13) 0.0300(8) Uani 1 1 d U . .
C9 C 0.5667(5) 0.9566(3) 0.34378(14) 0.0368(9) Uani 1 1 d U B .
H9 H 0.5671 0.8806 0.3414 0.044 Uiso 1 1 calc R . .
C10 C 0.5132(5) 1.0188(3) 0.30009(15) 0.0392(9) Uani 1 1 d U . .
H10 H 0.4784 0.9826 0.2686 0.047 Uiso 1 1 calc R B .
C11 C 0.9244(6) 1.0638(4) 0.66692(15) 0.0457(10) Uani 1 1 d U . .
H11 H 0.9647 1.0352 0.6997 0.055 Uiso 1 1 calc R . .
C12 C 0.8949(5) 0.9921(4) 0.62465(14) 0.0426(9) Uani 1 1 d U . .
H12 H 0.9138 0.9174 0.6293 0.051 Uiso 1 1 calc R . .
C13 C 0.8366(5) 1.0330(3) 0.57489(14) 0.0324(8) Uani 1 1 d U . .
C14 C 0.8159(5) 1.1451(3) 0.57108(15) 0.0403(9) Uani 1 1 d U . .
H14 H 0.7800 1.1763 0.5384 0.048 Uiso 1 1 calc R . .
C15 C 0.8478(5) 1.2108(3) 0.61513(15) 0.0418(10) Uani 1 1 d U . .
H15 H 0.8334 1.2861 0.6111 0.050 Uiso 1 1 calc R . .
C16 C 0.7405(5) 0.6593(3) 0.49543(14) 0.0429(9) Uani 1 1 d DU . .
C17 C 0.792(3) 0.6003(6) 0.4493(4) 0.0429(17) Uani 0.596(9) 1 d PDU A 1
H17 H 0.8194 0.6381 0.4178 0.052 Uiso 0.596(9) 1 calc PR A 1
C18 C 0.8045(13) 0.4859(6) 0.4497(3) 0.0443(18) Uani 0.596(9) 1 d PDU A 1
C19 C 0.7612(12) 0.4280(6) 0.4960(4) 0.0487(19) Uani 0.596(9) 1 d PDU A 1
H19 H 0.7655 0.3519 0.4963 0.058 Uiso 0.596(9) 1 calc PR A 1
C20 C 0.7115(13) 0.4853(6) 0.5417(3) 0.050(2) Uani 0.596(9) 1 d PDU A 1
H20 H 0.6820 0.4473 0.5730 0.060 Uiso 0.596(9) 1 calc PR A 1
C21 C 0.705(2) 0.5984(6) 0.5415(3) 0.0482(19) Uani 0.596(9) 1 d PDU A 1
H21 H 0.6759 0.6348 0.5732 0.058 Uiso 0.596(9) 1 calc PR A 1
C22 C 0.8644(13) 0.4186(7) 0.4020(4) 0.051(2) Uani 0.596(9) 1 d PU A 1
C17' C 0.779(4) 0.5829(8) 0.4566(5) 0.047(2) Uani 0.404(9) 1 d PDU A 2
H17' H 0.8123 0.6040 0.4220 0.057 Uiso 0.404(9) 1 calc PR A 2
C18' C 0.767(2) 0.4733(8) 0.4704(5) 0.043(2) Uani 0.404(9) 1 d PDU A 2
C19' C 0.712(2) 0.4402(8) 0.5212(5) 0.046(2) Uani 0.404(9) 1 d PDU A 2
H19' H 0.7043 0.3659 0.5290 0.056 Uiso 0.404(9) 1 calc PR A 2
C20' C 0.6685(19) 0.5163(9) 0.5604(4) 0.047(2) Uani 0.404(9) 1 d PDU A 2
H20' H 0.6304 0.4945 0.5945 0.056 Uiso 0.404(9) 1 calc PR A 2
C21' C 0.684(3) 0.6265(9) 0.5471(4) 0.047(2) Uani 0.404(9) 1 d PDU A 2
H21' H 0.6561 0.6794 0.5728 0.056 Uiso 0.404(9) 1 calc PR A 2
C22' C 0.8191(18) 0.4015(11) 0.4301(6) 0.049(2) Uani 0.404(9) 1 d PU A 2
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
O5 Ni1 O1' 67.5(6) . .
O5 Ni1 O7 98.4(6) . .
O1' Ni1 O7 165.5(2) . .
O5 Ni1 O6 169.0(6) . .
O1' Ni1 O6 101.7(2) . .
O7 Ni1 O6 92.50(15) . .
O5 Ni1 N2 91.6(3) . .
O1' Ni1 N2 87.9(2) . .
O7 Ni1 N2 89.16(12) . .
O6 Ni1 N2 90.25(14) . .
O5 Ni1 N3 90.7(3) . 4_585
O1' Ni1 N3 96.8(2) . 4_585
O7 Ni1 N3 86.38(12) . 4_585
O6 Ni1 N3 88.29(14) . 4_585
N2 Ni1 N3 175.24(12) . 4_585
O5 Ni1 O1 92.6(6) . .
O1' Ni1 O1 25.52(18) . .
O7 Ni1 O1 168.95(15) . .
O6 Ni1 O1 76.46(17) . .
N2 Ni1 O1 91.39(17) . .
N3 Ni1 O1 92.67(17) 4_585 .
O5 Ni1 O5' 19.6(2) . .
O1' Ni1 O5' 86.3(6) . .
O7 Ni1 O5' 79.3(6) . .
O6 Ni1 O5' 171.3(6) . .
N2 Ni1 O5' 86.8(3) . .
N3 Ni1 O5' 94.0(2) 4_585 .
O1 Ni1 O5' 111.8(6) . .
C1 N1 C5 117.8(3) . .
C10 N2 C6 115.9(3) . .
C10 N2 Ni1 124.6(3) . .
C6 N2 Ni1 119.3(3) . .
C15 N3 C11 116.5(3) . .
C15 N3 Ni1 123.0(3) . 4_686
C11 N3 Ni1 120.6(3) . 4_686
S1 O1 Ni1 126.1(3) . .
S1' O1' Ni1 135.5(4) . .
O4 S1 O2 111.2(5) . .
O4 S1 O3 107.4(8) . .
O2 S1 O3 109.9(4) . .
O4 S1 O1 112.5(6) . .
O2 S1 O1 109.4(3) . .
O3 S1 O1 106.3(6) . .
O4' S1' O1' 110.7(6) . .
O4' S1' O3' 111.7(7) . .
O1' S1' O3' 110.0(5) . .
O4' S1' O2' 109.8(5) . .
O1' S1' O2' 104.4(4) . .
O3' S1' O2' 110.1(5) . .
N1 C1 C2 123.0(3) . .
N1 C1 C8 115.1(3) . .
C2 C1 C8 121.9(3) . .
C1 C2 C3 119.2(3) . .
C2 C3 C4 117.6(4) . .
C2 C3 C16 122.1(3) . .
C4 C3 C16 120.3(3) . .
C5 C4 C3 119.8(3) . .
N1 C5 C4 122.5(3) . .
N1 C5 C13 115.7(3) . .
C4 C5 C13 121.7(3) . .
N2 C6 C7 123.7(4) . .
C6 C7 C8 120.4(4) . .
C7 C8 C9 116.3(3) . .
C7 C8 C1 120.4(3) . .
C9 C8 C1 123.3(3) . .
C10 C9 C8 119.6(4) . .
N2 C10 C9 124.0(4) . .
N3 C11 C12 123.8(4) . .
C11 C12 C13 119.2(4) . .
C14 C13 C12 116.7(3) . .
C14 C13 C5 121.3(3) . .
C12 C13 C5 121.9(4) . .
C15 C14 C13 120.6(4) . .
N3 C15 C14 123.2(4) . .
C17' C16 C21 104.5(6) . .
C17' C16 C17 12.2(7) . .
C21 C16 C17 116.5(5) . .
C17' C16 C21' 120.5(6) . .
C21 C16 C21' 16.5(6) . .
C17 C16 C21' 132.5(6) . .
C17' C16 C3 128.1(6) . .
C21 C16 C3 127.3(5) . .
C17 C16 C3 116.2(4) . .
C21' C16 C3 111.3(5) . .
C18 C17 C16 121.6(6) . .
C19 C18 C17 120.0(7) . .
C19 C18 C22 116.1(6) . .
C17 C18 C22 123.9(6) . .
C20 C19 C18 118.8(6) . .
C19 C20 C21 120.9(6) . .
C20 C21 C16 122.2(6) . .
N4 C22 C18 179.2(10) . .
C16 C17' C18' 118.2(8) . .
C19' C18' C22' 123.7(10) . .
C19' C18' C17' 121.8(8) . .
C22' C18' C17' 114.5(9) . .
C18' C19' C20' 120.8(8) . .
C19' C20' C21' 117.7(8) . .
C20' C21' C16 121.1(8) . .
N4' C22' C18' 172.8(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O5 1.983(8) .
Ni1 O1' 2.024(6) .
Ni1 O7 2.055(3) .
Ni1 O6 2.074(3) .
Ni1 N2 2.123(3) .
Ni1 N3 2.124(3) 4_585
Ni1 O1 2.175(5) .
Ni1 O5' 2.191(12) .
N1 C1 1.340(4) .
N1 C5 1.348(4) .
N2 C10 1.335(5) .
N2 C6 1.337(5) .
N3 C15 1.335(5) .
N3 C11 1.340(5) .
N3 Ni1 2.124(3) 4_686
N4 C22 1.132(11) .
O1 S1 1.504(5) .
O2 S1 1.446(5) .
O3 S1 1.478(7) .
O4 S1 1.442(7) .
N4' C22' 1.138(17) .
O1' S1' 1.457(6) .
O2' S1' 1.490(5) .
O3' S1' 1.473(7) .
O4' S1' 1.455(7) .
C1 C2 1.388(5) .
C1 C8 1.501(5) .
C2 C3 1.388(5) .
C3 C4 1.395(5) .
C3 C16 1.496(5) .
C4 C5 1.376(5) .
C5 C13 1.502(5) .
C6 C7 1.371(5) .
C7 C8 1.380(5) .
C8 C9 1.390(5) .
C9 C10 1.376(5) .
C11 C12 1.380(5) .
C12 C13 1.393(5) .
C13 C14 1.380(6) .
C14 C15 1.373(5) .
C16 C17' 1.370(8) .
C16 C21 1.388(7) .
C16 C17 1.405(7) .
C16 C21' 1.405(8) .
C17 C18 1.400(7) .
C18 C19 1.385(7) .
C18 C22 1.508(12) .
C19 C20 1.382(7) .
C20 C21 1.382(7) .
C17' C18' 1.385(8) .
C18' C19' 1.382(8) .
C18' C22' 1.385(16) .
C19' C20' 1.383(8) .
C20' C21' 1.391(8) .
