#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:34:05 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301843 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/63/4516368.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_4516368
loop_
_publ_author_name
'Ju, Zemin'
'Yan, Wei'
'Gao, Xiangjing'
'Shi, Zhenzhen'
'Wang, Ting'
'Zheng, Hegen'
_publ_section_title
;
 Syntheses, Characterization, and Luminescence Properties of Four
 Metal--Organic Frameworks Based on a Linear-Shaped Rigid Pyridine Ligand
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2496
_journal_paper_doi               10.1021/acs.cgd.5b00681
_journal_volume                  16
_journal_year                    2016
_chemical_formula_moiety         'C40 H32 N8 Ni O8 S2'
_chemical_formula_sum            'C40 H32 N8 Ni O8 S2'
_chemical_formula_weight         875.57
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 95.034(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.314(4)
_cell_length_b                   7.447(3)
_cell_length_c                   24.040(9)
_cell_measurement_reflns_used    5131
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.72
_cell_volume                     1839.4(12)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16769
_diffrn_reflns_theta_full        28.80
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4740
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0401
_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)+(0.0569P)²+0.5819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                3729
_reflns_number_total             4740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00681_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1839.2(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4516368
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
Ni1 Ni 1.0000 0.5000 0.0000 0.02357(13) Uani 1 2 d S
S1 S 0.67310(6) 0.80353(12) 0.29921(3) 0.0411(2) Uani 1 1 d D
O2 O 0.94793(18) 0.2358(3) 0.01817(8) 0.0318(4) Uani 1 1 d .
H2 H 1.0138 0.1769 0.0269 0.048 Uiso 1 1 calc R
O1 O 1.10937(17) 0.5031(2) 0.07685(8) 0.0304(4) Uani 1 1 d .
H1 H 1.1624 0.4208 0.0781 0.046 Uiso 1 1 calc R
C4 C 0.2284(2) 0.8239(3) 0.25854(10) 0.0295(5) Uani 1 1 d .
N4 N 0.84126(19) 0.5956(3) 0.04204(8) 0.0259(4) Uani 1 1 d .
C13 C 0.6229(2) 0.5645(4) 0.06840(10) 0.0286(5) Uani 1 1 d .
H13 H 0.5419 0.5099 0.0619 0.034 Uiso 1 1 calc R
N3 N 0.6919(2) 0.7737(3) 0.23407(9) 0.0344(5) Uani 1 1 d .
N2 N 0.5157(2) 0.8128(3) 0.29780(9) 0.0357(5) Uani 1 1 d .
C9 C 0.5411(2) 0.7329(3) 0.14862(10) 0.0270(5) Uani 1 1 d .
C12 C 0.6447(2) 0.6892(3) 0.11135(10) 0.0261(5) Uani 1 1 d .
C11 C 0.4699(2) 0.7915(3) 0.24369(10) 0.0273(5) Uani 1 1 d .
C15 C 0.8617(2) 0.7199(3) 0.08256(10) 0.0292(5) Uani 1 1 d .
H15 H 0.9426 0.7757 0.0871 0.035 Uiso 1 1 calc R
C8 C 0.4111(2) 0.7359(4) 0.12937(11) 0.0318(5) Uani 1 1 d .
H8 H 0.3880 0.7158 0.0916 0.038 Uiso 1 1 calc R
C6 C 0.3353(2) 0.7950(3) 0.22206(10) 0.0283(5) Uani 1 1 d .
C3 C 0.1161(3) 0.9203(4) 0.23992(12) 0.0369(6) Uani 1 1 d .
H3 H 0.1067 0.9661 0.2038 0.044 Uiso 1 1 calc R
C10 C 0.5709(2) 0.7679(3) 0.20692(10) 0.0267(5) Uani 1 1 d .
C5 C 0.2334(3) 0.7562(4) 0.31282(11) 0.0359(6) Uani 1 1 d .
H5 H 0.3049 0.6895 0.3272 0.043 Uiso 1 1 calc R
C7 C 0.3110(2) 0.7687(4) 0.16526(11) 0.0332(6) Uani 1 1 d .
H7 H 0.2252 0.7726 0.1497 0.040 Uiso 1 1 calc R
C16 C 0.7687(2) 0.7687(3) 0.11773(11) 0.0304(5) Uani 1 1 d .
H16 H 0.7881 0.8538 0.1455 0.036 Uiso 1 1 calc R
N1 N 0.0250(2) 0.8847(4) 0.32780(11) 0.0451(6) Uani 1 1 d .
C14 C 0.7216(2) 0.5220(3) 0.03541(10) 0.0286(5) Uani 1 1 d .
H14 H 0.7045 0.4380 0.0071 0.034 Uiso 1 1 calc R
C1 C 0.1307(3) 0.7892(4) 0.34542(12) 0.0433(7) Uani 1 1 d .
H1A H 0.1358 0.7422 0.3814 0.052 Uiso 1 1 calc R
C2 C 0.0195(3) 0.9471(4) 0.27547(13) 0.0427(7) Uani 1 1 d .
H2A H -0.0536 1.0124 0.2622 0.051 Uiso 1 1 calc R
O3 O 0.29098(19) 0.2634(3) 0.08044(8) 0.0428(5) Uani 1 1 d .
O4 O 0.16705(18) 0.0371(3) 0.04551(9) 0.0421(5) Uani 1 1 d .
C20 C 0.2738(2) 0.1215(4) 0.05356(10) 0.0315(5) Uani 1 1 d .
C19 C 0.3907(2) 0.0527(3) 0.02627(10) 0.0277(5) Uani 1 1 d .
C18 C 0.3766(2) -0.0553(4) -0.02088(11) 0.0303(5) Uani 1 1 d .
H18 H 0.2942 -0.0928 -0.0349 0.036 Uiso 1 1 calc R
C17 C 0.5152(2) 0.1077(3) 0.04720(11) 0.0306(5) Uani 1 1 d .
H17 H 0.5254 0.1797 0.0789 0.037 Uiso 1 1 calc R
H2W H 0.909(3) 0.169(5) 0.0012(16) 0.052(11) Uiso 1 1 d .
H1W H 1.066(4) 0.479(5) 0.1038(17) 0.060(12) Uiso 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
O1 Ni1 O1 179.999(1) 3_765 .
O1 Ni1 O2 87.36(8) 3_765 3_765
O1 Ni1 O2 92.64(8) . 3_765
O1 Ni1 O2 92.64(8) 3_765 .
O1 Ni1 O2 87.36(8) . .
O2 Ni1 O2 180.0 3_765 .
O1 Ni1 N4 87.37(8) 3_765 3_765
O1 Ni1 N4 92.63(8) . 3_765
O2 Ni1 N4 89.60(8) 3_765 3_765
O2 Ni1 N4 90.40(8) . 3_765
O1 Ni1 N4 92.63(8) 3_765 .
O1 Ni1 N4 87.37(8) . .
O2 Ni1 N4 90.40(8) 3_765 .
O2 Ni1 N4 89.61(8) . .
N4 Ni1 N4 180.0 3_765 .
N3 S1 N2 101.03(11) . .
Ni1 O2 H2 109.5 . .
Ni1 O2 H2W 131(3) . .
H2 O2 H2W 100.6 . .
Ni1 O1 H1 109.5 . .
Ni1 O1 H1W 114(3) . .
H1 O1 H1W 102.1 . .
C5 C4 C3 116.5(2) . .
C5 C4 C6 122.1(2) . .
C3 C4 C6 121.4(2) . .
C15 N4 C14 116.7(2) . .
C15 N4 Ni1 119.80(16) . .
C14 N4 Ni1 122.99(16) . .
C14 C13 C12 120.0(2) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C10 N3 S1 106.74(17) . .
C11 N2 S1 106.20(17) . .
C8 C9 C10 116.4(2) . .
C8 C9 C12 121.9(2) . .
C10 C9 C12 121.6(2) . .
C13 C12 C16 116.6(2) . .
C13 C12 C9 120.9(2) . .
C16 C12 C9 122.4(2) . .
N2 C11 C10 113.3(2) . .
N2 C11 C6 126.1(2) . .
C10 C11 C6 120.6(2) . .
N4 C15 C16 123.4(2) . .
N4 C15 H15 118.3 . .
C16 C15 H15 118.3 . .
C9 C8 C7 122.3(2) . .
C9 C8 H8 118.8 . .
C7 C8 H8 118.8 . .
C7 C6 C11 116.1(2) . .
C7 C6 C4 121.7(2) . .
C11 C6 C4 122.2(2) . .
C2 C3 C4 119.7(3) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
N3 C10 C9 125.9(2) . .
N3 C10 C11 112.7(2) . .
C9 C10 C11 121.3(2) . .
C1 C5 C4 119.6(3) . .
C1 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C6 C7 C8 123.1(2) . .
C6 C7 H7 118.5 . .
C8 C7 H7 118.5 . .
C15 C16 C12 119.7(2) . .
C15 C16 H16 120.1 . .
C12 C16 H16 120.1 . .
C2 N1 C1 116.6(2) . .
N4 C14 C13 123.5(2) . .
N4 C14 H14 118.2 . .
C13 C14 H14 118.2 . .
N1 C1 C5 123.6(3) . .
N1 C1 H1A 118.2 . .
C5 C1 H1A 118.2 . .
N1 C2 C3 123.9(3) . .
N1 C2 H2A 118.0 . .
C3 C2 H2A 118.0 . .
O3 C20 O4 125.7(2) . .
O3 C20 C19 115.5(2) . .
O4 C20 C19 118.7(2) . .
C18 C19 C17 119.4(2) . .
C18 C19 C20 121.4(2) . .
C17 C19 C20 119.1(2) . .
C17 C18 C19 120.4(2) 3_655 .
C17 C18 H18 119.8 3_655 .
C19 C18 H18 119.8 . .
C18 C17 C19 120.2(2) 3_655 .
C18 C17 H17 119.9 3_655 .
C19 C17 H17 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.0785(19) 3_765
Ni1 O1 2.0786(19) .
Ni1 O2 2.096(2) 3_765
Ni1 O2 2.096(2) .
Ni1 N4 2.121(2) 3_765
Ni1 N4 2.121(2) .
S1 N3 1.610(2) .
S1 N2 1.622(2) .
O2 H2 0.8200 .
O2 H2W 0.74(4) .
O1 H1 0.8200 .
O1 H1W 0.83(4) .
C4 C5 1.396(4) .
C4 C3 1.402(4) .
C4 C6 1.483(3) .
N4 C15 1.347(3) .
N4 C14 1.347(3) .
C13 C14 1.381(3) .
C13 C12 1.392(3) .
C13 H13 0.9300 .
N3 C10 1.357(3) .
N2 C11 1.354(3) .
C9 C8 1.380(3) .
C9 C10 1.432(3) .
C9 C12 1.489(3) .
C12 C16 1.405(3) .
C11 C10 1.435(3) .
C11 C6 1.440(3) .
C15 C16 1.382(3) .
C15 H15 0.9300 .
C8 C7 1.423(4) .
C8 H8 0.9300 .
C6 C7 1.380(4) .
C3 C2 1.383(4) .
C3 H3 0.9300 .
C5 C1 1.394(4) .
C5 H5 0.9300 .
C7 H7 0.9300 .
C16 H16 0.9300 .
N1 C2 1.338(4) .
N1 C1 1.339(4) .
C14 H14 0.9300 .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
O3 C20 1.243(3) .
O4 C20 1.268(3) .
C20 C19 1.512(4) .
C19 C18 1.387(4) .
C19 C17 1.398(3) .
C18 C17 1.386(4) 3_655
C18 H18 0.9300 .
C17 C18 1.386(4) 3_655
C17 H17 0.9300 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168346119
