Solvothermal synthesis and characterization of novel [Ni(ii)(Tpy)(Pydc)]·2H2O metal–organic framework as an adsorbent for the uptake of caffeine drug from aqueous solution
Olawale, Margaret D.; Obaleye, Joshua O.; Oladele, Ebenezer O.; New Journal of Chemistry 44 (2020) 18780–18791; doi:10.1039/D0NJ04316H

data_7060033
_publ_section_title
;
 Solvothermal synthesis and characterization of novel
 [Ni(ii)(Tpy)(Pydc)]&#x00B7;2H2O metal--organic framework as an adsorbent
 for the uptake of caffeine drug from aqueous solution
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18780
_journal_page_last               18791
_journal_paper_doi               10.1039/D0NJ04316H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C22 H14 N4 Ni O4, 2(H2 O)'
_chemical_formula_sum            'C22 H18 N4 Ni O6'
_chemical_formula_weight         493.105
_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
_audit_creation_date             2020-09-29
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.09.11 svn.rc89507dd for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-10-06 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                101.309(3)
_cell_angle_beta                 92.147(3)
_cell_angle_gamma                108.191(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2220(12)
_cell_length_b                   10.7213(15)
_cell_length_c                   12.7485(19)
_cell_measurement_reflns_used    3502
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      69
_cell_measurement_theta_min      5
_cell_volume                     1041.0(3)
_computing_cell_refinement
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_collection
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9914
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_Laue_measured_fraction_full 0.9981
_diffrn_reflns_Laue_measured_fraction_max 0.9914
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4978
_diffrn_reflns_point_group_measured_fraction_full 0.9981
_diffrn_reflns_point_group_measured_fraction_max 0.9914
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_correction_T_min  0.8579
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       plate
_exptl_crystal_F_000             508.988
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.6469
_refine_diff_density_min         -0.5926
_refine_diff_density_rms         0.1473
_refine_ls_d_res_high            0.7561
_refine_ls_d_res_low             12.4306
_refine_ls_goodness_of_fit_ref   1.0303
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0303
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.5407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3667
_reflns_number_total             4978
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj04316h1.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments          'Adding full bibliography for 7060033.cif.'
_cod_database_code               7060033
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.912(2)
 0.088(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O1G(H1Ga,H1Gb), O2G(H2Ga,H2Gb)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'