Two Cu(ii) complexes of triadimefon: crystal structure, antifungal activities and structure‒activity relationship
Li, Jie; Xi, Teng; Yan, Biao; Yang, Mingyan; Song, Jirong; Ma, Haixia; New J. Chem. 39 (2015) 6997–; doi:10.1039/C5NJ00679A

data_7054984
_publ_section_title
;
 Two Cu(ii) complexes of triadimefon: crystal structure, antifungal
 activities and structure--activity relationship
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              6997
_journal_paper_doi               10.1039/C5NJ00679A
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C56 H65 Cl4 Cu N14 O14.5'
_chemical_formula_weight         1371.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc10ccnd
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-13 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                78.075(16)
_cell_angle_beta                 74.593(15)
_cell_angle_gamma                79.602(16)
_cell_formula_units_Z            1
_cell_length_a                   8.798(7)
_cell_length_b                   14.565(11)
_cell_length_c                   15.456(12)
_cell_measurement_reflns_used    800
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.21
_cell_measurement_theta_min      2.49
_cell_volume                     1852(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.2152
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8847
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_correction_T_min  0.8364
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.2340
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0029P)^2^+0.0273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                2005
_reflns_number_total             6390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00679a1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7054984--7054985.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C56 H65 Cl4 Cu N14 O14.50'
_cod_database_code               7054984