Antibacterial and Antiparasitic Activity of Manganese(I) Tricarbonyl Complexes with Ketoconazole, Miconazole, and Clotrimazole Ligands
Simpson, Peter V.; Nagel, Christoph; Bruhn, Heike; Schatzschneider, Ulrich; Organometallics 34 (2015) 3809–; doi:10.1021/acs.organomet.5b00458

data_4087650
_publ_section_title
;
 Antibacterial and Antiparasitic Activity of Manganese(I) Tricarbonyl
 Complexes with Ketoconazole, Miconazole, and Clotrimazole Ligands
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3809
_journal_paper_doi               10.1021/acs.organomet.5b00458
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C35 H25 Cl Mn N4 O3, C2 H3 N, F6 P'
_chemical_formula_sum            'C37 H28 Cl F6 Mn N5 O3 P'
_chemical_formula_weight         826.02
_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_Int_Tables_number      14
_audit_creation_date             2015-06-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.541(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.625(5)
_cell_length_b                   11.958(3)
_cell_length_c                   17.929(5)
_cell_measurement_reflns_used    3754
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.42
_cell_measurement_theta_min      2.34
_cell_volume                     3640.6(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47400
_diffrn_reflns_theta_full        25.9969
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.20
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9106
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0796 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.9106.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.5069
_exptl_crystal_description       plate
_exptl_crystal_F_000             1683.3352
_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.409
_exptl_crystal_size_min          0.188
_refine_diff_density_max         1.5617
_refine_diff_density_min         -0.8592
_refine_diff_density_rms         0.1787
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             16.9810
_refine_ls_goodness_of_fit_ref   1.0205
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0205
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0910P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1751
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4333
_reflns_number_total             7148
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            om5b00458_si_002.cif
_cod_data_source_block           '[MnBr(CO)3(bpy)(CTZ)]'
_cod_database_code               4087650
_olex2_refinement_description
;
;
_olex2_date_sample_data_collection 2014-02-05
_olex2_date_sample_submission    2014-01-20
_olex2_exptl_crystal_mounting_method
'crystal was mounted with perfluorated polyether oil'
_olex2_submission_original_sample_id '[MnBr(CO)3(bpy)(CTZ)]PF6'
_olex2_submission_special_instructions 'No special instructions were received'