Crystal structure of a mixed-ligand silver(I) complex of the non-steroidal anti-inflammatory drug diclofenac and pyrimidine
Hamamci Alisir, Sevim; Dege, Necmi; Acta Crystallographica Section E 72 (2016) 1475–1479; doi:10.1107/S2056989016014730

data_2241859
_publ_contact_author
;
Hamamci Alisir, Sevim
Ondokuz May\?is University
Faculty of Engineering
Department of Materials Science and Engineering
55139 Samsun
Turkey
;
_publ_section_title
;
 Crystal structure of a mixed-ligand silver(I) complex of the
 non-steroidal anti-inflammatory drug diclofenac and pyrimidine
;
_journal_coeditor_code           ZS2370
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1475
_journal_page_last               1479
_journal_paper_doi               10.1107/S2056989016014730
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ag (C14 H10 Cl2 N1 O2) (C4 H4 N2)]'
_chemical_formula_moiety         'C18 H14 Ag Cl2 N3 O2'
_chemical_formula_sum            'C18 H14 Ag Cl2 N3 O2'
_chemical_formula_weight         483.09
_chemical_name_systematic
Poly[{\m~2~-2-[2-(2,6-dichloroanilino)phenyl]acetato-\k^2^<i>O</i>:<i>O</i>'}(\m~2~-pyrimidine-\k^2^<i>N</i>^1^:<i>N</i>^3^)silver(I)]
_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   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 105.644(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5886(4)
_cell_length_b                   9.3071(4)
_cell_length_c                   10.6646(8)
_cell_measurement_reflns_used    13681
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      2.00
_cell_volume                     1776.69(16)
_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
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       '\w-scan rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13090
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.652
_diffrn_reflns_theta_min         2.276
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  0.6927
_exptl_absorpt_correction_T_min  0.4714
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.574
_refine_diff_density_min         -1.141
_refine_ls_extinction_coef       0.0206(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0488P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                3672
_reflns_number_total             4538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2370sup1.cif
_cod_data_source_block           I
_cod_database_code               2241859
_shelx_hkl_checksum              66548
_shelx_res_checksum              88309
_shelxl_version_number           2.014
_cod_database_fobs_code 2241859