Functionalization of a porous copper(ii) metal–organic framework and its capacity for loading and delivery of ibuprofen
Tella, Adedibu C.; Olatunji, Sunday J.; Ajibade, Peter A.; RSC Advances 14 (2024) 25759–25770; doi:10.1039/D4RA03678F

data_7249214
_publ_section_title
;
 Functionalization of a porous copper(ii) metal--organic framework and its
 capacity for loading and delivery of ibuprofen
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              25759
_journal_page_last               25770
_journal_paper_doi               10.1039/D4RA03678F
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C35 H38 Cu N4 O6, H2 O, C3 H7 N O'
_chemical_formula_sum            'C38 H47 Cu N5 O8'
_chemical_formula_weight         765.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-07-22 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.885(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6970(11)
_cell_length_b                   16.0824(15)
_cell_length_c                   18.3656(16)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100.07
_cell_measurement_theta_max      69.32
_cell_measurement_theta_min      5.20
_cell_volume                     3736.6(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.07
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47816
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.319
_diffrn_reflns_theta_min         4.447
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.6067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1030 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.8055.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.325
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+2.9994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1309
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6653
_reflns_number_total             6985
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra03678f2.cif
_cod_data_source_block           cu_pa_so_bkt5_0ma
_cod_database_code               7249214
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.676
_shelx_estimated_absorpt_t_min   0.654
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C1(H1), C15(H15), C30(H30), C14(H14), C2(H2), C12(H12),
 C31(H31), C34(H34), C7(H7), C37(H37)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C26(H26A,H26B,
 H26C), C25(H25A,H25B,H25C), C39(H39A,H39B,H39C), C27(H27A,H27B,H27C), C38(H38A,
 H38B,H38C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              82879
_olex2_submission_special_instructions 'No special instructions were received'