Ni(ii)-Based one dimensional coordination polymers for environmental remediation: design, topology, magnetism and the selective adsorption of cationic dyes
Ahmad, M. Shahwaz; Khalid, Mohd; Khan, M. Shahnawaz; Shahid, M.; Ahmad, Musheer; CrystEngComm 23 (2021) 6253–6266; doi:10.1039/D1CE00815C

data_7243379
_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       '\f and \w 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 \l/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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0500P)^2^+0.6606P] where P=(Fo^2^+2Fc^2^)/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'