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_7243380
_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       '\f and \w 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 \l/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/[\s^2^(Fo^2^)+(0.0663P)^2^+1.4202P] where P=(Fo^2^+2Fc^2^)/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'