Copper-based metal coordination complexes with Voriconazole ligand: Syntheses, structures and antimicrobial properties
Zhao, Yan-Ming; Tang, Gui-Mei; Wang, Yong-Tao; Cui, Yue-Zhi; Ng, Seik Weng; Journal of Solid State Chemistry 259 (2018) 19–27; doi:10.1016/j.jssc.2017.12.029

data_1561200
_publ_section_title
;
 Copper-based metal coordination complexes with Voriconazole ligand:
 Syntheses, structures and antimicrobial properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              19
_journal_page_last               27
_journal_paper_doi               10.1016/j.jssc.2017.12.029
_journal_volume                  259
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'Cu (C2 H3 O2)2 (C16 H14 F3 N5 O)2, 3(H2 O)'
_chemical_formula_sum            'C36 H40 Cu F6 N10 O9'
_chemical_formula_weight         934.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 106.408(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.983(3)
_cell_length_b                   6.9023(12)
_cell_length_c                   18.329(3)
_cell_measurement_reflns_used    1471
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.8375
_cell_measurement_theta_min      2.3166
_cell_volume                     1939.7(6)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5226
_diffrn_reflns_point_group_measured_fraction_full 0.788
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.317
_exptl_absorpt_coefficient_mu    0.662
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       needle
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Flack x determined using 686 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+1.7267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.487
_reflns_Friedel_fraction_full    0.568
_reflns_Friedel_fraction_max     0.584
_reflns_number_gt                2417
_reflns_number_total             2780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-259-19.cif
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1561200
_shelxl_version_number           2014/6
_shelx_res_checksum              87054
_shelx_hkl_checksum              40648