Iridium piano stool complexes with activity against <i>S. aureus</i> and MRSA: it is past time to truly think outside of the box.
DuChane, Christine M.; Karpin, George W.; Ehrich, Marion; Falkinham, 3rd, Joseph O; Merola, Joseph S.; MedChemComm 10 (2019) 1391–1398; doi:10.1039/c9md00140a

data_7123461
_publ_section_title
;
 Iridium piano stool complexes with activity against <i>S. aureus</i> and
 MRSA: it is past time to truly think outside of the box.
;
_journal_issue                   8
_journal_name_full               MedChemComm
_journal_page_first              1391
_journal_page_last               1398
_journal_paper_doi               10.1039/c9md00140a
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         '2(C16 H29 Cl Ir N2), 2(Cl), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C32.5 H59 Cl5 Ir2 N4'
_chemical_formula_weight         1067.48
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2019-02-22
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-05 deposited with the CCDC.    2019-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.8630(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.3023(2)
_cell_length_b                   14.75173(12)
_cell_length_c                   20.32938(18)
_cell_measurement_reflns_used    46460
_cell_measurement_temperature    99.9
_cell_measurement_theta_max      32.3996
_cell_measurement_theta_min      3.4712
_cell_volume                     7570.76(11)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      99.9
_diffrn_detector_area_resol_mean 16.0122
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details
;
  1 omega -102.00    3.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  -77.0000  150.0000 105

  2 omega  -68.00   33.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   92.0000 -115.0000 101

  3 omega -110.00  -43.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  178.0000 -120.0000 67

  4 omega  -61.00   42.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000 -180.0000 103

  5 omega -102.00  -70.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  -77.0000  -30.0000 32

  6 omega  -53.00    2.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  -77.0000  -30.0000 55

  7 omega  -67.00   26.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   92.0000   64.0000 93

  8 omega -102.00    4.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  -77.0000 -120.0000 106

  9 omega  -99.00    4.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  -77.0000   60.0000 103

 10 omega -101.00  -75.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  -38.0000  -90.0000 26

 11 omega  -50.00    2.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  -38.0000  -90.0000 52

 12 omega  -24.00   44.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   38.0000   30.0000 68
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0030124000
_diffrn_orient_matrix_UB_12      -0.0200378000
_diffrn_orient_matrix_UB_13      -0.0255313000
_diffrn_orient_matrix_UB_21      -0.0327901000
_diffrn_orient_matrix_UB_22      0.0163616000
_diffrn_orient_matrix_UB_23      -0.0036843000
_diffrn_orient_matrix_UB_31      0.0117912000
_diffrn_orient_matrix_UB_32      0.0405318000
_diffrn_orient_matrix_UB_33      -0.0111242000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            161024
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.473
_diffrn_reflns_theta_min         3.478
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.405
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_description       prism
_exptl_crystal_F_000             4168
_exptl_crystal_size_max          0.3461
_exptl_crystal_size_mid          0.0947
_exptl_crystal_size_min          0.0664
_refine_diff_density_max         2.305
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         25813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+21.0339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19864
_reflns_number_total             25813
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9md00140a4.cif
_cod_data_source_block           dmmxi044a_abs
_cod_depositor_comments
'Adding full bibliography for 7123460--7123461.cif.'
_cod_original_cell_volume        7570.75(11)
_cod_original_formula_sum        'C32.50 H59 Cl5 Ir2 N4'
_cod_database_code               7123461
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C16 H29 Cl2 Ir N2'
_chemical_oxdiff_usercomment     'GW 61'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C16(H16), C27(H27), C32(H32), C43(H43), C48(H48), C59(H59), C64(H64)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), N3(H3A,H3B), N4(H4A,H4B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), N5(H5A,H5B), N6(H6D,H6E), C44(H44A,H44B),
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), N7(H7D,H7E), N8(H8D,H8E),
 C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C65(H65A,H65B)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C)
;
_shelx_res_checksum              56673
_olex2_submission_special_instructions 'No special instructions were received'