#------------------------------------------------------------------------------
#$Date: 2022-11-10 10:24:37 +0200 (Thu, 10 Nov 2022) $
#$Revision: 279179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/60/8106041.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_8106041
loop_
_publ_author_name
'Hui, Guo'
'Xin-Hong, Chang'
'Hao-Yue, Qin'
_publ_section_title
;
 Crystal structure of catena-poly[diaqua-(\m2-5-methylisophthalato-\k2
 O:O′)(μ2-1,4-bis((1H-1,2,4-triazol-1-yl)methyl)benzene-κ2
 N:N′)], NiC21H22O6N6
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              55
_journal_page_last               56
_journal_paper_doi               10.1515/ncrs-2017-0136
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C21 H22 N6 Ni O6'
_chemical_formula_weight         513.16
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.214(3)
_cell_length_b                   20.934(3)
_cell_length_c                   5.5296(8)
_cell_measurement_reflns_used    5620
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.44
_cell_volume                     2108.4(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            14935
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.8215
_exptl_absorpt_correction_T_min  0.7083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0279
_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)+(0.0411P)²+1.4150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                1750
_reflns_number_total             2016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0136_suppl.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        2108.3(5)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               8106041
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.5000 0.0000 0.02170(13) Uani 1 2 d S . .
O1 O 0.51536(7) 0.42087(6) 0.2310(2) 0.0267(3) Uani 1 1 d . . .
O2 O 0.58992(9) 0.36555(7) -0.0104(3) 0.0400(4) Uani 1 1 d . . .
O3 O 0.55316(7) 0.45801(6) -0.2950(2) 0.0290(3) Uani 1 1 d . . .
H1W H 0.5750 0.4242 -0.2495 0.044 Uiso 1 1 d R . .
H2W H 0.5355 0.4433 -0.4260 0.044 Uiso 1 1 d R . .
N1 N 0.60169(9) 0.53985(7) 0.0851(3) 0.0286(4) Uani 1 1 d . . .
N2 N 0.70975(9) 0.58146(8) 0.0296(3) 0.0324(4) Uani 1 1 d . . .
N3 N 0.70954(12) 0.56076(11) 0.2617(4) 0.0561(6) Uani 1 1 d . . .
C1 C 0.54553(10) 0.36883(8) 0.1602(3) 0.0238(4) Uani 1 1 d . . .
C2 C 0.52393(10) 0.30777(8) 0.2858(3) 0.0227(4) Uani 1 1 d . . .
C3 C 0.47582(11) 0.30713(9) 0.4818(3) 0.0257(4) Uani 1 1 d . . .
H3 H 0.4596 0.3457 0.5459 0.031 Uiso 1 1 calc R . .
C4 C 0.45140(14) 0.2500 0.5843(5) 0.0255(6) Uani 1 2 d S . .
C5 C 0.54880(14) 0.2500 0.1915(5) 0.0230(5) Uani 1 2 d S . .
H5 H 0.5823 0.2500 0.0646 0.028 Uiso 1 2 calc SR . .
C6 C 0.39868(17) 0.2500 0.7936(5) 0.0356(7) Uani 1 2 d S . .
H6A H 0.3530 0.2313 0.7439 0.053 Uiso 0.50 1 calc PR . .
H6B H 0.3903 0.2931 0.8459 0.053 Uiso 0.50 1 calc PR . .
H6C H 0.4190 0.2256 0.9244 0.053 Uiso 0.50 1 calc PR . .
C7 C 0.64366(13) 0.53611(11) 0.2842(4) 0.0440(6) Uani 1 1 d . . .
H7 H 0.6273 0.5175 0.4270 0.053 Uiso 1 1 calc R . .
C8 C 0.64575(11) 0.56899(10) -0.0696(4) 0.0353(5) Uani 1 1 d . . .
H8 H 0.6331 0.5793 -0.2278 0.042 Uiso 1 1 calc R . .
C9 C 0.77469(11) 0.61147(10) -0.0814(5) 0.0417(5) Uani 1 1 d . . .
H9A H 0.7786 0.5973 -0.2480 0.050 Uiso 1 1 calc R . .
H9B H 0.8183 0.5971 0.0033 0.050 Uiso 1 1 calc R . .
C10 C 0.80520(11) 0.71691(10) 0.1105(4) 0.0346(5) Uani 1 1 d . . .
H10 H 0.8275 0.6948 0.2366 0.041 Uiso 1 1 calc R . .
C11 C 0.77225(10) 0.68356(9) -0.0763(4) 0.0298(4) Uani 1 1 d . . .
C12 C 0.73885(12) 0.71693(11) -0.2611(4) 0.0384(5) Uani 1 1 d . . .
H12 H 0.7162 0.6949 -0.3865 0.046 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 0.0000 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'
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
N1 Ni1 N1 179.999(1) 5_665 .
N1 Ni1 O3 86.16(6) 5_665 5_665
N1 Ni1 O3 93.84(6) . 5_665
N1 Ni1 O3 93.84(6) 5_665 .
N1 Ni1 O3 86.16(6) . .
O3 Ni1 O3 180.0 5_665 .
N1 Ni1 O1 93.42(6) 5_665 5_665
N1 Ni1 O1 86.58(6) . 5_665
O3 Ni1 O1 94.64(5) 5_665 5_665
O3 Ni1 O1 85.36(5) . 5_665
N1 Ni1 O1 86.58(6) 5_665 .
N1 Ni1 O1 93.42(6) . .
O3 Ni1 O1 85.36(5) 5_665 .
O3 Ni1 O1 94.63(5) . .
O1 Ni1 O1 180.0 5_665 .
C1 O1 Ni1 122.64(12) . .
Ni1 O3 H1W 109.6 . .
Ni1 O3 H2W 129.9 . .
H1W O3 H2W 97.4 . .
C8 N1 C7 102.23(17) . .
C8 N1 Ni1 125.29(14) . .
C7 N1 Ni1 131.88(14) . .
C8 N2 N3 109.22(18) . .
C8 N2 C9 128.52(19) . .
N3 N2 C9 122.24(19) . .
C7 N3 N2 102.60(19) . .
O2 C1 O1 123.85(16) . .
O2 C1 C2 118.19(16) . .
O1 C1 C2 117.92(16) . .
C5 C2 C3 119.16(17) . .
C5 C2 C1 118.62(17) . .
C3 C2 C1 122.06(16) . .
C2 C3 C4 121.60(18) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C3 C4 C3 117.9(2) . 7_565
C3 C4 C6 121.04(12) . .
C3 C4 C6 121.04(12) 7_565 .
C2 C5 C2 120.5(2) . 7_565
C2 C5 H5 119.7 . .
C2 C5 H5 119.7 7_565 .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 N1 114.8(2) . .
N3 C7 H7 122.6 . .
N1 C7 H7 122.6 . .
N2 C8 N1 111.10(19) . .
N2 C8 H8 124.5 . .
N1 C8 H8 124.5 . .
N2 C9 C11 113.25(17) . .
N2 C9 H9A 108.9 . .
C11 C9 H9A 108.9 . .
N2 C9 H9B 108.9 . .
C11 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C11 C10 C10 120.30(12) . 7_575
C11 C10 H10 119.9 . .
C10 C10 H10 119.9 7_575 .
C12 C11 C10 119.26(18) . .
C12 C11 C9 120.4(2) . .
C10 C11 C9 120.4(2) . .
C11 C12 C12 120.44(12) . 7_575
C11 C12 H12 119.8 . .
C12 C12 H12 119.8 7_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.0851(16) 5_665
Ni1 N1 2.0852(16) .
Ni1 O3 2.0910(13) 5_665
Ni1 O3 2.0910(13) .
Ni1 O1 2.1102(12) 5_665
Ni1 O1 2.1103(12) .
O1 C1 1.281(2) .
O2 C1 1.244(2) .
O3 H1W 0.8500 .
O3 H2W 0.8500 .
N1 C8 1.322(3) .
N1 C7 1.342(3) .
N2 C8 1.315(3) .
N2 N3 1.355(3) .
N2 C9 1.473(3) .
N3 C7 1.312(3) .
C1 C2 1.507(2) .
C2 C5 1.393(2) .
C2 C3 1.394(3) .
C3 C4 1.396(2) .
C3 H3 0.9300 .
C4 C3 1.396(2) 7_565
C4 C6 1.504(4) .
C5 C2 1.393(2) 7_565
C5 H5 0.9300 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C11 1.510(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.384(3) .
C10 C10 1.385(4) 7_575
C10 H10 0.9300 .
C11 C12 1.379(3) .
C12 C12 1.385(4) 7_575
C12 H12 0.9300 .
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
O3 H1W O2 0.85 1.82 2.5829(19) 147.6 .
O3 H2W O1 0.85 1.99 2.8193(19) 165.5 1_554
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Ni1 O1 C1 90.28(14) 5_665 . . .
N1 Ni1 O1 C1 -89.72(14) . . . .
O3 Ni1 O1 C1 176.69(14) 5_665 . . .
O3 Ni1 O1 C1 -3.31(14) . . . .
O1 Ni1 O1 C1 57(12) 5_665 . . .
N1 Ni1 N1 C8 -56(6) 5_665 . . .
O3 Ni1 N1 C8 -132.78(17) 5_665 . . .
O3 Ni1 N1 C8 47.22(17) . . . .
O1 Ni1 N1 C8 -38.36(17) 5_665 . . .
O1 Ni1 N1 C8 141.64(17) . . . .
N1 Ni1 N1 C7 134(6) 5_665 . . .
O3 Ni1 N1 C7 57.8(2) 5_665 . . .
O3 Ni1 N1 C7 -122.2(2) . . . .
O1 Ni1 N1 C7 152.2(2) 5_665 . . .
O1 Ni1 N1 C7 -27.8(2) . . . .
C8 N2 N3 C7 0.6(3) . . . .
C9 N2 N3 C7 -178.1(2) . . . .
Ni1 O1 C1 O2 25.8(3) . . . .
Ni1 O1 C1 C2 -152.11(12) . . . .
O2 C1 C2 C5 -6.1(3) . . . .
O1 C1 C2 C5 171.85(19) . . . .
O2 C1 C2 C3 178.57(18) . . . .
O1 C1 C2 C3 -3.4(3) . . . .
C5 C2 C3 C4 -0.7(3) . . . .
C1 C2 C3 C4 174.61(19) . . . .
C2 C3 C4 C3 -0.9(4) . . . 7_565
C2 C3 C4 C6 -179.2(2) . . . .
C3 C2 C5 C2 2.3(4) . . . 7_565
C1 C2 C5 C2 -173.11(15) . . . 7_565
N2 N3 C7 N1 -0.4(3) . . . .
C8 N1 C7 N3 0.1(3) . . . .
Ni1 N1 C7 N3 171.27(17) . . . .
N3 N2 C8 N1 -0.7(3) . . . .
C9 N2 C8 N1 178.01(19) . . . .
C7 N1 C8 N2 0.4(2) . . . .
Ni1 N1 C8 N2 -171.63(13) . . . .
C8 N2 C9 C11 84.7(3) . . . .
N3 N2 C9 C11 -96.8(3) . . . .
C10 C10 C11 C12 -0.6(2) 7_575 . . .
C10 C10 C11 C9 177.69(13) 7_575 . . .
N2 C9 C11 C12 -87.9(3) . . . .
N2 C9 C11 C10 93.8(2) . . . .
C10 C11 C12 C12 0.6(2) . . . 7_575
C9 C11 C12 C12 -177.69(13) . . . 7_575
