Four monomeric copper(II) complexes of non-steroidal anti-inflammatory drug Ibuprofen and N-donor ligands: Syntheses, characterization, crystal structures and cytotoxicity studies.
Kumar, Santosh; Garg, Shipra; Sharma, Raj Pal; Venugoplan, Paloth; Tenti, Lorenzo; Ferretti, Valeria; Nivelle, Laetitia; Tarpin, Michel; Guillon, Emmanuel; New J. Chem. 41 (2017) 8253–8262; doi:10.1039/C7NJ00247E

data_7056401
_publ_section_title
;
 Four monomeric copper(II) complexes of non-steroidal anti-inflammatory
 drug Ibuprofen and N-donor ligands: Syntheses, characterization, crystal
 structures and cytotoxicity studies.
;
_journal_issue                   16
_journal_name_full               'New J. Chem.'
_journal_page_first              8253
_journal_page_last               8262
_journal_paper_doi               10.1039/C7NJ00247E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C38 H50 Cu N2 O5, H2 O'
_chemical_formula_sum            'C38 H52 Cu N2 O6'
_chemical_formula_weight         696.35
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-12 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                104.3850(14)
_cell_angle_beta                 95.6170(14)
_cell_angle_gamma                109.5680(13)
_cell_formula_units_Z            2
_cell_length_a                   10.2706(2)
_cell_length_b                   11.8221(3)
_cell_length_c                   17.2366(3)
_cell_measurement_reflns_used    29876
_cell_measurement_temperature    295
_cell_measurement_theta_max      28.
_cell_measurement_theta_min      3.
_cell_volume                     1872.19(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
 SHELXL-97 (Sheldrick, 1997); WINGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29871
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         5.106
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         8977
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0879P)^2^+0.2746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7084
_reflns_number_total             8977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00247e2.cif
_cod_data_source_block           Cuibufgamapic
_cod_database_code               7056401
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              68895