New copper(II) complexes of anti-inflammatory drug mefenamic acid: a concerted study including synthesis, physicochemical characterization and their biological evaluation
Sharma, Raj Pal; Kumar, Santosh; Venugopalan, P.; Ferretti, Valeria; Tarushi, Alketa; Psomas, George L.; Witwicki, Maciej; RSC Adv.  (2016) –; doi:10.1039/C6RA14706B

data_7226514
_publ_section_title
;
 New copper(II) complexes of anti-inflammatory drug mefenamic acid: a
 concerted study including synthesis, physicochemical characterization and
 their biological evaluation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA14706B
_journal_year                    2016
_chemical_formula_moiety         'C42 H46 Cu N4 O6, C42 H42 Cu N4 O4'
_chemical_formula_sum            'C84 H88 Cu2 N8 O10'
_chemical_formula_weight         1496.70
_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
;
2015-12-10 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                93.629(3)
_cell_angle_beta                 99.882(3)
_cell_angle_gamma                108.993(3)
_cell_formula_units_Z            1
_cell_length_a                   11.2953(5)
_cell_length_b                   11.3767(6)
_cell_length_c                   16.1337(7)
_cell_measurement_reflns_used    23161
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.
_cell_measurement_theta_min      4.
_cell_volume                     1915.41(16)
_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 0.986
_diffrn_measured_fraction_theta_max 0.980
_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  0.0958
_diffrn_reflns_av_unetI/netI     0.0995
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23161
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.069
_diffrn_reflns_theta_min         4.417
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.819
_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    1.298
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0866P)^2^+0.0623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.2003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3939
_reflns_number_total             8261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra14706b2.cif
_cod_data_source_block           mefen3
_cod_database_code               7226514
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              17032