Synthesis, crystal structures and characterizations of three new copper(II) complexes including anti-inflammatory diclofenac
Hamamci Alisir, Sevim; Dege, Necmi; Tapramaz, Recep; Acta Crystallographica Section C 75 (2019) 388–397; doi:10.1107/S2053229619001827

data_2021533
_publ_section_title
;
 Synthesis, crystal structures and characterizations of three new
 copper(II) complexes including anti-inflammatory diclofenac
;
_journal_coeditor_code           QF3021
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              388
_journal_page_last               397
_journal_paper_doi               10.1107/S2053229619001827
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu2 (C14 H10 Cl2 N1 O2)4 (C H4 O)2]'
_chemical_formula_moiety         'C58 H48 Cl8 Cu2 N4 O10'
_chemical_formula_sum            'C58 H48 Cl8 Cu2 N4 O10'
_chemical_formula_weight         1371.68
_chemical_name_systematic
Tetrakis{\m-2-[2-(2,6-dichloroanilino)phenyl]acetato-\k^2^<i>O</i>:<i>O</i>'}bis(methanol-\k<i>O</i>)copper(II)
_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-2018/1
_cell_angle_alpha                113.097(4)
_cell_angle_beta                 90.217(4)
_cell_angle_gamma                99.529(4)
_cell_formula_units_Z            1
_cell_length_a                   10.5258(5)
_cell_length_b                   11.9908(6)
_cell_length_c                   13.0098(7)
_cell_measurement_reflns_used    18832
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.71
_cell_volume                     1485.26(14)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17101
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.042
_diffrn_reflns_theta_min         1.707
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           45
_diffrn_source_power             2.25
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.7990
_exptl_absorpt_correction_T_min  0.5231
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       prism
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.483
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6511
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                5112
_reflns_number_total             6511
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3021sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2021533--2021535.cif.'
_cod_database_code               2021533
_cod_database_fobs_code          2021533
_shelx_hkl_checksum              15639
_shelx_res_checksum              64022