#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:52:58 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269683 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/33/7243380.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_7243380
loop_
_publ_author_name
'Ahmad, M. Shahwaz'
'Khalid, Mohd'
'Khan, M. Shahnawaz'
'Shahid, M.'
'Ahmad, Musheer'
_publ_section_title
;
 Ni(ii)-Based one dimensional coordination polymers for environmental
 remediation: design, topology, magnetism and the selective adsorption of
 cationic dyes
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6253
_journal_page_last               6266
_journal_paper_doi               10.1039/D1CE00815C
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C10 H8 N4 Ni O5'
_chemical_formula_sum            'C10 H8 N4 Ni O5'
_chemical_formula_weight         322.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_audit_creation_date             2019-02-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-30 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7733(5)
_cell_length_b                   9.8190(6)
_cell_length_c                   14.7763(10)
_cell_measurement_reflns_used    7026
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.49
_cell_volume                     1127.82(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15374
_diffrn_reflns_theta_full        25.0419
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5507
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1920 before and 0.0951 after correction.
The Ratio of minimum to maximum transmission is 0.7388.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.9015
_exptl_crystal_F_000             657.7365
_refine_diff_density_max         2.2181
_refine_diff_density_min         -0.5243
_refine_diff_density_rms         0.1312
_refine_ls_d_res_high            0.8395
_refine_ls_d_res_low             6.8794
_refine_ls_goodness_of_fit_ref   1.0735
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    15
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0735
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0663P)²+1.4202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         1.000
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_gt                1851
_reflns_number_total             1984
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ce00815c2.cif
_cod_data_source_block           SH71_0m_a
_cod_depositor_comments
'Adding full bibliography for 7243379--7243380.cif.'
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7243380
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C5(H5), C4(H4), C9(H9), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,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_refinement_flags_posn
Ni1 Ni 0.42556(8) 0.63538(6) 0.41002(4) 0.00850(19) Uani 1.000000 .
O1 O 0.7625(5) 0.4179(4) 0.5592(3) 0.0200(9) Uani 1.000000 .
O3 O 0.1924(4) 0.7040(4) 0.3693(2) 0.0117(7) Uani 1.000000 .
O4 O 0.0680(4) 0.8727(3) 0.2907(2) 0.0137(7) Uani 1.000000 .
O2 O 0.6510(5) 0.5642(4) 0.4597(2) 0.0118(7) Uani 1.000000 .
O5 O 0.4152(5) 0.7656(3) 0.5190(2) 0.0153(8) Uani 1.000000 .
N4 N 0.5506(5) 0.9995(4) 0.1998(3) 0.0116(9) Uani 1.000000 .
N1 N 0.3327(6) 0.4802(4) 0.4933(3) 0.0134(9) Uani 1.000000 .
N2 N 0.2639(6) 0.2934(5) 0.6290(3) 0.0160(10) Uani 1.000000 .
N3 N 0.5052(5) 0.7940(4) 0.3263(3) 0.0125(9) Uani 1.000000 .
C2 C 0.4590(6) 0.4244(5) 0.5423(3) 0.0140(11) Uani 1.000000 .
C1 C 0.6434(7) 0.4696(5) 0.5202(3) 0.0121(11) Uani 1.000000 .
C3 C 0.4246(7) 0.3323(5) 0.6095(3) 0.0149(11) Uani 1.000000 .
C7 C 0.3716(6) 0.8574(6) 0.2897(3) 0.0109(10) Uani 1.000000 .
C10 C 0.6625(7) 0.8331(5) 0.3022(3) 0.0119(11) Uani 1.000000 .
C5 C 0.1739(7) 0.4415(5) 0.5113(3) 0.0150(11) Uani 1.000000 .
C4 C 0.1400(7) 0.3488(5) 0.5797(3) 0.0145(11) Uani 1.000000 .
C9 C 0.6862(7) 0.9375(5) 0.2382(3) 0.0137(11) Uani 1.000000 .
C8 C 0.3956(7) 0.9623(5) 0.2273(3) 0.0130(11) Uani 1.000000 .
C6 C 0.1925(7) 0.8122(5) 0.3171(3) 0.0126(11) Uani 1.000000 .
H5a H 0.5159(9) 0.775(3) 0.5406(18) 0.0229(11) Uiso 1.000000 GR
H5b H 0.358(5) 0.7288(18) 0.5615(11) 0.0229(11) Uiso 1.000000 GR
H3 H 0.5154(7) 0.2958(5) 0.6426(3) 0.0179(13) Uiso 1.000000 R
H10 H 0.7578(7) 0.7910(5) 0.3280(3) 0.0143(14) Uiso 1.000000 R
H5 H 0.0833(7) 0.4770(5) 0.4777(3) 0.0180(13) Uiso 1.000000 R
H4 H 0.0265(7) 0.3246(5) 0.5914(3) 0.0174(13) Uiso 1.000000 R
H9 H 0.7970(7) 0.9639(5) 0.2223(3) 0.0164(13) Uiso 1.000000 R
H8 H 0.2999(7) 1.0073(5) 0.2043(3) 0.0156(13) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
_geom_angle_publ_flag
O2 Ni1 O3 175.83(14) . . ?
O5 Ni1 O3 89.49(15) . . ?
O5 Ni1 O2 87.96(14) . . ?
N4 Ni1 O3 93.45(15) 3_645 . ?
N4 Ni1 O2 89.12(15) 3_645 . ?
N4 Ni1 O5 177.03(17) 3_645 . ?
N1 Ni1 O3 96.24(16) . . ?
N1 Ni1 O2 80.42(15) . . ?
N1 Ni1 O5 88.81(15) . . ?
N1 Ni1 N4 91.25(16) . 3_645 ?
N3 Ni1 O3 80.83(15) . . ?
N3 Ni1 O2 102.49(15) . . ?
N3 Ni1 O5 90.68(15) . . ?
N3 Ni1 N4 89.41(15) . 3_645 ?
N3 Ni1 N1 177.03(18) . . ?
C6 O3 Ni1 116.3(3) . . ?
C1 O2 Ni1 117.4(3) . . ?
H5a O5 Ni1 109.0 . . ?
H5b O5 Ni1 109.5 . . ?
H5b O5 H5a 104.5 . . ?
C9 N4 Ni1 122.9(3) . 3_655 ?
C8 N4 Ni1 119.4(3) . 3_655 ?
C8 N4 C9 117.4(4) . . ?
C2 N1 Ni1 111.4(3) . . ?
C5 N1 Ni1 130.8(4) . . ?
C5 N1 C2 117.4(4) . . ?
C4 N2 C3 116.4(4) . . ?
C7 N3 Ni1 111.1(3) . . ?
C10 N3 Ni1 130.4(3) . . ?
C10 N3 C7 118.4(4) . . ?
C1 C2 N1 116.9(4) . . ?
C3 C2 N1 121.3(5) . . ?
C3 C2 C1 121.8(5) . . ?
O2 C1 O1 126.9(5) . . ?
C2 C1 O1 119.7(5) . . ?
C2 C1 O2 113.4(4) . . ?
C2 C3 N2 121.8(5) . . ?
H3 C3 N2 119.1(3) . . ?
H3 C3 C2 119.1(3) . . ?
C8 C7 N3 120.7(5) . . ?
C6 C7 N3 118.3(4) . . ?
C6 C7 C8 121.0(5) . . ?
C9 C10 N3 120.7(5) . . ?
H10 C10 N3 119.7(3) . . ?
H10 C10 C9 119.7(3) . . ?
C4 C5 N1 121.0(5) . . ?
H5 C5 N1 119.5(3) . . ?
H5 C5 C4 119.5(3) . . ?
C5 C4 N2 122.2(5) . . ?
H4 C4 N2 118.9(3) . . ?
H4 C4 C5 118.9(3) . . ?
C10 C9 N4 120.8(5) . . ?
H9 C9 N4 119.6(3) . . ?
H9 C9 C10 119.6(3) . . ?
C7 C8 N4 122.0(5) . . ?
H8 C8 N4 119.0(3) . . ?
H8 C8 C7 119.0(3) . . ?
O4 C6 O3 126.2(5) . . ?
C7 C6 O3 113.2(4) . . ?
C7 C6 O4 120.6(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O3 2.025(3) . ?
Ni1 O2 2.024(4) . ?
Ni1 O5 2.058(3) . ?
Ni1 N4 2.109(4) 3_645 ?
Ni1 N1 2.087(4) . ?
Ni1 N3 2.083(4) . ?
O1 C1 1.203(7) . ?
O3 C6 1.313(6) . ?
O4 C6 1.200(6) . ?
O2 C1 1.291(6) . ?
O5 H5a 0.8500 . ?
O5 H5b 0.8500 . ?
N4 C9 1.343(7) . ?
N4 C8 1.323(7) . ?
N1 C2 1.337(7) . ?
N1 C5 1.319(7) . ?
N2 C3 1.338(7) . ?
N2 C4 1.324(7) . ?
N3 C7 1.326(6) . ?
N3 C10 1.330(7) . ?
C2 C1 1.535(7) . ?
C2 C3 1.370(7) . ?
C3 H3 0.9300 . ?
C7 C8 1.395(7) . ?
C7 C6 1.516(7) . ?
C10 C9 1.407(7) . ?
C10 H10 0.9300 . ?
C5 C4 1.385(7) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
