#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:52:58 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269683 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/33/7243379.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_7243379
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_formula_moiety         'C5 H6 N2 Ni O6'
_chemical_formula_sum            'C5 H6 N2 Ni O6'
_chemical_formula_weight         248.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-12-12
_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                105.538(2)
_cell_angle_beta                 90.512(2)
_cell_angle_gamma                111.867(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8169(5)
_cell_length_b                   7.3756(5)
_cell_length_c                   8.5055(6)
_cell_measurement_reflns_used    4128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      3.11
_cell_measurement_theta_min      2.91
_cell_volume                     379.54(5)
_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)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9641
_diffrn_measured_fraction_theta_max 0.9641
_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  0.0698
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5276
_diffrn_reflns_theta_full        25.0383
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    2.563
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2016 before and 0.0878 after correction.
The Ratio of minimum to maximum transmission is 0.5638.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.1770
_exptl_crystal_description       needle
_exptl_crystal_F_000             252.8616
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.7415
_refine_diff_density_min         -0.7932
_refine_diff_density_rms         0.1565
_refine_ls_d_res_high            0.8397
_refine_ls_d_res_low             6.5461
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0670
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    7
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0670
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+0.6606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1215
_reflns_number_total             1290
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ce00815c2.cif
_cod_data_source_block           SH56_a
_cod_depositor_comments
'Adding full bibliography for 7243379--7243380.cif.'
_cod_database_code               7243379
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3)
;
_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,-y,-z
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 0.20464(6) 0.21554(6) 1.05650(5) 0.0066(3) Uani 1.000000 .
O1 O 0.2402(4) 0.1969(4) 0.8213(3) 0.0099(6) Uani 1.000000 .
O2 O -0.0517(4) 0.2350(4) 0.7346(3) 0.0101(6) Uani 1.000000 .
O3 O 0.7510(4) 0.2592(4) 0.2785(3) 0.0108(6) Uani 1.000000 .
O4 O 0.5180(4) 0.2700(4) 0.1010(3) 0.0093(6) Uani 1.000000 .
O5 O -0.1232(4) 0.1061(4) 1.0017(4) 0.0077(6) Uani 1.000000 .
O6 O 0.2444(4) 0.5136(4) 1.1008(3) 0.0124(6) Uani 1.000000 .
H6a H 0.328(4) 0.5662(14) 1.037(3) 0.0186(9) Uiso 1.000000 GR
H6b H 0.309(5) 0.5812(11) 1.1969(15) 0.0186(9) Uiso 1.000000 GR
N2 N 0.1110(4) 0.2384(4) 0.4289(4) 0.0078(6) Uani 1.000000 .
H2 H -0.0184(4) 0.2376(4) 0.4256(4) 0.0094(8) Uiso 1.000000 R
N1 N 0.2270(5) 0.2438(4) 0.3034(4) 0.0075(6) Uani 1.000000 .
C1 C 0.1273(5) 0.2234(5) 0.7187(4) 0.0090(8) Uani 1.000000 .
C2 C 0.2184(5) 0.2343(5) 0.5629(4) 0.0084(8) Uani 1.000000 .
C3 C 0.4149(5) 0.2385(5) 0.5197(4) 0.0087(7) Uani 1.000000 .
H3 H 0.5265(5) 0.2364(5) 0.5861(4) 0.0104(9) Uiso 1.000000 R
C4 C 0.4139(5) 0.2461(5) 0.3588(4) 0.0081(8) Uani 1.000000 .
C5 C 0.5754(5) 0.2602(5) 0.2401(4) 0.0082(7) Uani 1.000000 .
H5a H -0.118(7) 0.142(7) 0.925(7) 0.013(13) Uiso 1.000000 .
H5b H -0.146(10) 0.161(9) 1.087(8) 0.046(18) Uiso 1.000000 .
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
O4 Ni1 O1 89.36(10) 1_556 . ?
O5 Ni1 O1 90.39(12) . . ?
O5 Ni1 O1 89.08(11) 2_557 . ?
O5 Ni1 O4 90.68(10) 2_557 1_556 ?
O5 Ni1 O4 169.88(10) . 1_556 ?
O6 Ni1 O1 89.69(10) . . ?
O6 Ni1 O4 96.32(10) . 1_556 ?
O6 Ni1 O5 93.80(10) . . ?
O6 Ni1 O5 172.88(9) . 2_557 ?
N1 Ni1 O1 169.32(11) 1_556 . ?
N1 Ni1 O4 79.97(11) 1_556 1_556 ?
N1 Ni1 O5 90.87(12) 1_556 2_557 ?
N1 Ni1 O5 100.10(12) 1_556 . ?
N1 Ni1 O6 91.63(11) 1_556 . ?
C1 O1 Ni1 127.8(2) . . ?
C5 O4 Ni1 115.4(2) . 1_554 ?
H5a O5 Ni1 94(3) . . ?
H5a O5 Ni1 112(3) . 2_557 ?
H5b O5 Ni1 117(4) . 2_557 ?
H5b O5 Ni1 97(4) . . ?
H5b O5 H5a 126(6) . . ?
H6a O6 Ni1 109.3 . . ?
H6b O6 Ni1 109.4 . . ?
H6b O6 H6a 104.5 . . ?
N1 N2 H2 124.32(18) . . ?
C2 N2 H2 124.32(19) . . ?
C2 N2 N1 111.4(3) . . ?
N2 N1 Ni1 141.8(2) . 1_554 ?
C4 N1 Ni1 111.8(2) . 1_554 ?
C4 N1 N2 105.8(3) . . ?
O2 C1 O1 127.0(3) . . ?
C2 C1 O1 114.0(3) . . ?
C2 C1 O2 118.9(3) . . ?
C1 C2 N2 123.3(3) . . ?
C3 C2 N2 106.8(3) . . ?
C3 C2 C1 129.9(3) . . ?
H3 C3 C2 127.4(2) . . ?
C4 C3 C2 105.1(3) . . ?
C4 C3 H3 127.4(2) . . ?
C3 C4 N1 110.9(3) . . ?
C5 C4 N1 115.6(3) . . ?
C5 C4 C3 133.5(3) . . ?
O4 C5 O3 124.0(3) . . ?
C4 C5 O3 120.4(3) . . ?
C4 C5 O4 115.5(3) . . ?
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 O1 1.992(3) . ?
Ni1 O4 2.033(2) 1_556 ?
Ni1 O5 2.073(2) . ?
Ni1 O5 2.136(3) 2_557 ?
Ni1 O6 2.039(2) . ?
Ni1 N1 2.052(3) 1_556 ?
O1 C1 1.258(4) . ?
O2 C1 1.260(4) . ?
O3 C5 1.242(4) . ?
O4 C5 1.272(5) . ?
O5 H5a 0.76(5) . ?
O5 H5b 0.78(7) . ?
O6 H6a 0.8500 . ?
O6 H6b 0.8500 . ?
N2 H2 0.8800 . ?
N2 N1 1.335(4) . ?
N2 C2 1.362(4) . ?
N1 C4 1.347(5) . ?
C1 C2 1.478(5) . ?
C2 C3 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C4 C5 1.494(5) . ?
