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_7056402
_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         'C34 H52 Cu N2 O4, 2(H2 O)'
_chemical_formula_sum            'C34 H56 Cu N2 O6'
_chemical_formula_weight         652.34
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 94.8030(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.5388(4)
_cell_length_b                   6.1918(1)
_cell_length_c                   17.4653(4)
_cell_measurement_reflns_used    24641
_cell_measurement_temperature    295
_cell_measurement_theta_max      28.
_cell_measurement_theta_min      2.
_cell_volume                     1782.25(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-2014/7 (Sheldrick, 2014; WINGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24641
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         3.492
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       plate
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4282
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0721P)^2^+1.3811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3371
_reflns_number_total             4282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00247e2.cif
_cod_data_source_block           pyrrolidine
_cod_database_code               7056402
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              69866