#------------------------------------------------------------------------------
#$Date: 2021-03-18 11:48:07 +0200 (Thu, 18 Mar 2021) $
#$Revision: 263114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561106.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_1561106
loop_
_publ_author_name
'Chen, Yong-Qiang'
'Tian, Yuan'
'Li, Na'
'Liu, Sui-Jun'
_publ_section_title
;
 Ni(II)/Zn(II)-triazolate clusters based MOFs constructed from a V-shaped
 dicarboxylate ligand: Magnetic properties and phosphate sensing
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              100
_journal_page_last               105
_journal_paper_doi               10.1016/j.jssc.2018.03.015
_journal_volume                  262
_journal_year                    2018
_chemical_formula_sum            'C16 H19 N3 Ni2 O11 S'
_chemical_formula_weight         578.82
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   24.4097(5)
_cell_length_b                   24.4097(5)
_cell_length_c                   14.7898(7)
_cell_measurement_reflns_used    64539
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      3.221
_cell_volume                     8812.3(5)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64539
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.221
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0407P)²+32.7907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0794
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3490
_reflns_number_total             3873
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2018-262-100.cif
_cod_data_source_block           1_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        8812.3(6)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1561106
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.23968(13) 0.79364(11) 1.0298(2) 0.0301(7) Uani 1 1 d . . . . .
C2 C 0.24417(13) 0.80199(11) 0.9296(2) 0.0298(7) Uani 1 1 d . . . . .
C3 C 0.29412(14) 0.80968(13) 0.8885(2) 0.0370(7) Uani 1 1 d . . . . .
H3 H 0.3262 0.8063 0.9219 0.044 Uiso 1 1 calc R U . . .
C4 C 0.29670(15) 0.82257(13) 0.7968(2) 0.0400(8) Uani 1 1 d . . . . .
H4 H 0.3303 0.8287 0.7688 0.048 Uiso 1 1 calc R U . . .
C5 C 0.24864(14) 0.82613(11) 0.7482(2) 0.0326(7) Uani 1 1 d . . . . .
C6 C 0.19871(15) 0.81593(13) 0.7869(2) 0.0398(8) Uani 1 1 d . . . . .
H6 H 0.1668 0.8171 0.7525 0.048 Uiso 1 1 calc R U . . .
H6B H 0.4036 0.8674 1.3110 0.048 Uiso 1 1 d R U . . .
C7 C 0.19672(15) 0.80393(13) 0.8780(2) 0.0397(8) Uani 1 1 d . . . . .
H7 H 0.1631 0.7970 0.9052 0.048 Uiso 1 1 calc R U . . .
C8 C 0.24481(14) 0.92143(11) 0.64734(19) 0.0303(7) Uani 1 1 d . . . . .
C9 C 0.19354(13) 0.94452(11) 0.6554(2) 0.0316(7) Uani 1 1 d . . . . .
H9 H 0.1622 0.9229 0.6528 0.038 Uiso 1 1 calc R U . . .
C10 C 0.18961(12) 1.00010(11) 0.6674(2) 0.0287(6) Uani 1 1 d . . . . .
H10 H 0.1553 1.0162 0.6729 0.034 Uiso 1 1 calc R U . . .
C11 C 0.23613(11) 1.03256(10) 0.67141(18) 0.0229(6) Uani 1 1 d . . . . .
C12 C 0.23081(11) 1.09361(11) 0.68425(18) 0.0224(6) Uani 1 1 d . . . . .
C13 C 0.28718(12) 1.00849(12) 0.6633(2) 0.0344(7) Uani 1 1 d . . . . .
H13 H 0.3186 1.0300 0.6657 0.041 Uiso 1 1 calc R U . . .
C14 C 0.29155(14) 0.95240(13) 0.6516(2) 0.0389(8) Uani 1 1 d . . . . .
H14 H 0.3258 0.9359 0.6467 0.047 Uiso 1 1 calc R U . . .
C15 C 0.09225(11) 0.79048(11) 1.3682(2) 0.0252(6) Uani 1 1 d . . . . .
H15 H 0.0689 0.7717 1.4070 0.030 Uiso 1 1 calc R U . . .
C16 C 0.13189(11) 0.85337(11) 1.2985(2) 0.0249(6) Uani 1 1 d . . . . .
H16 H 0.1422 0.8878 1.2779 0.030 Uiso 1 1 calc R U . . .
N1 N 0.15480(9) 0.80751(9) 1.27092(16) 0.0224(5) Uani 1 1 d . . . . .
N2 N 0.12870(9) 0.76598(9) 1.31643(16) 0.0220(5) Uani 1 1 d . . . . .
N3 N 0.09220(9) 0.84520(9) 1.35937(17) 0.0249(5) Uani 1 1 d . . . . .
Ni1 Ni 0.34603(2) 0.81213(2) 1.19508(2) 0.02085(11) Uani 1 1 d . . . . .
Ni2 Ni 0.22146(2) 0.79535(2) 1.19472(2) 0.01974(11) Uani 1 1 d . . . . .
O1 O 0.28465(7) 0.78707(7) 1.28155(12) 0.0205(4) Uani 1 1 d . . . . .
O2 O 0.19223(9) 0.79019(9) 1.06348(14) 0.0368(5) Uani 1 1 d . . . . .
O3 O 0.28172(9) 0.79245(9) 1.07832(14) 0.0359(5) Uani 1 1 d . . . . .
O4 O 0.27357(8) 1.12132(7) 0.68077(14) 0.0289(5) Uani 1 1 d . . . . .
O5 O 0.18317(8) 1.11092(7) 0.69710(14) 0.0295(5) Uani 1 1 d . . . . .
O6 O 0.39721(10) 0.83380(10) 1.30335(16) 0.0456(6) Uani 1 1 d . . . . .
O7 O 0.30272(12) 0.83774(10) 0.59756(18) 0.0576(8) Uani 1 1 d . . . . .
O8 O 0.20187(12) 0.82984(9) 0.58903(16) 0.0528(7) Uani 1 1 d . . . . .
S1 S 0.25001(4) 0.84949(3) 0.63458(5) 0.0382(2) Uani 1 1 d . . . . .
H10A H 0.3069 0.8111 1.3013 0.046 Uiso 1 1 d R U . . .
H6A H 0.3978 0.8087 1.3430 0.046 Uiso 1 1 d R U . . .
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
O3 C1 O2 121.5(3) . .
O3 C1 C2 120.6(3) . .
O2 C1 C2 117.8(3) . .
C3 C2 C7 119.4(3) . .
C3 C2 C1 121.4(3) . .
C7 C2 C1 119.2(3) . .
C2 C3 C4 120.1(3) . .
C5 C4 C3 118.9(3) . .
C6 C5 C4 121.9(3) . .
C6 C5 S1 118.1(3) . .
C4 C5 S1 119.8(3) . .
C5 C6 C7 118.6(3) . .
C6 C7 C2 121.0(3) . .
C14 C8 C9 121.8(3) . .
C14 C8 S1 119.5(2) . .
C9 C8 S1 118.7(2) . .
C10 C9 C8 118.6(3) . .
C9 C10 C11 120.9(3) . .
C13 C11 C10 119.4(3) . .
C13 C11 C12 120.6(3) . .
C10 C11 C12 120.0(2) . .
O4 C12 O5 127.0(2) . .
O4 C12 C11 117.4(2) . .
O5 C12 C11 115.7(2) . .
C14 C13 C11 120.0(3) . .
C8 C14 C13 119.2(3) . .
N2 C15 N3 113.3(2) . .
N1 C16 N3 112.9(2) . .
C16 N1 N2 106.2(2) . .
C16 N1 Ni2 130.26(18) . .
N2 N1 Ni2 122.92(16) . .
C15 N2 N1 105.3(2) . .
C15 N2 Ni1 133.37(19) . 13_567
N1 N2 Ni1 121.06(16) . 13_567
C16 N3 C15 102.3(2) . .
C16 N3 Ni1 124.83(18) . 8_354
C15 N3 Ni1 129.5(2) . 8_354
N2 Ni1 O5 175.08(9) 13_567 2_575
N2 Ni1 N3 94.16(9) 13_567 7_554
O5 Ni1 N3 85.56(9) 2_575 7_554
N2 Ni1 O1 89.67(8) 13_567 .
O5 Ni1 O1 90.59(7) 2_575 .
N3 Ni1 O1 176.15(8) 7_554 .
N2 Ni1 O6 96.95(10) 13_567 .
O5 Ni1 O6 87.94(9) 2_575 .
N3 Ni1 O6 87.99(10) 7_554 .
O1 Ni1 O6 91.96(9) . .
N2 Ni1 O3 87.11(8) 13_567 .
O5 Ni1 O3 88.02(8) 2_575 .
N3 Ni1 O3 94.88(9) 7_554 .
O1 Ni1 O3 84.89(8) . .
O6 Ni1 O3 174.85(9) . .
N1 Ni2 O1 106.15(9) . .
N1 Ni2 O1 89.43(8) . 13_567
O1 Ni2 O1 81.27(8) . 13_567
N1 Ni2 O4 87.56(8) . 2_575
O1 Ni2 O4 96.79(8) . 2_575
O1 Ni2 O4 175.83(8) 13_567 2_575
N1 Ni2 O2 104.87(9) . .
O1 Ni2 O2 148.61(8) . .
O1 Ni2 O2 94.35(8) 13_567 .
O4 Ni2 O2 89.22(9) 2_575 .
N1 Ni2 O3 163.81(9) . .
O1 Ni2 O3 89.09(8) . .
O1 Ni2 O3 98.45(7) 13_567 .
O4 Ni2 O3 85.18(8) 2_575 .
O2 Ni2 O3 60.64(8) . .
Ni2 O1 Ni2 98.73(8) . 13_567
Ni2 O1 Ni1 97.53(8) . .
Ni2 O1 Ni1 116.78(8) 13_567 .
C1 O2 Ni2 92.87(19) . .
C1 O3 Ni2 84.44(18) . .
C1 O3 Ni1 161.9(2) . .
Ni2 O3 Ni1 82.58(7) . .
C12 O4 Ni2 125.81(18) . 2_574
C12 O5 Ni1 130.01(18) . 2_574
O7 S1 O8 119.35(17) . .
O7 S1 C8 107.75(15) . .
O8 S1 C8 108.80(15) . .
O7 S1 C5 108.40(16) . .
O8 S1 C5 108.74(16) . .
C8 S1 C5 102.49(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.253(4) .
C1 O2 1.264(4) .
C1 C2 1.499(4) .
C2 C3 1.375(5) .
C2 C7 1.388(5) .
C3 C4 1.394(5) .
C4 C5 1.378(5) .
C5 C6 1.369(5) .
C5 S1 1.775(3) .
C6 C7 1.379(5) .
C8 C14 1.370(5) .
C8 C9 1.378(4) .
C8 S1 1.771(3) .
C9 C10 1.372(4) .
C10 C11 1.386(4) .
C11 C13 1.383(4) .
C11 C12 1.508(4) .
C12 O4 1.245(3) .
C12 O5 1.252(3) .
C13 C14 1.384(4) .
C15 N2 1.317(3) .
C15 N3 1.342(3) .
C16 N1 1.316(3) .
C16 N3 1.337(4) .
N1 N2 1.374(3) .
N1 Ni2 2.001(2) .
N2 Ni1 2.011(2) 13_567
N3 Ni1 2.050(2) 8_354
Ni1 N2 2.011(2) 13_567
Ni1 O5 2.0093(18) 2_575
Ni1 N3 2.050(2) 7_554
Ni1 O1 2.0626(18) .
Ni1 O6 2.099(2) .
Ni1 O3 2.383(2) .
Ni2 O1 2.0173(19) .
Ni2 O1 2.0476(17) 13_567
Ni2 O4 2.0481(18) 2_575
Ni2 O2 2.072(2) .
Ni2 O3 2.265(2) .
O1 Ni2 2.0475(17) 13_567
O4 Ni2 2.0483(18) 2_574
O5 Ni1 2.0093(18) 2_574
O7 S1 1.427(3) .
O8 S1 1.437(3) .
