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_7123460
_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_absolute_configuration rmad
_chemical_formula_moiety         'C16 H29 Cl Ir N2, Cl, H2 O'
_chemical_formula_sum            'C16 H31 Cl2 Ir N2 O'
_chemical_formula_weight         530.53
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-02-21
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.16689(15)
_cell_length_b                   20.2059(4)
_cell_length_c                   21.1011(4)
_cell_measurement_reflns_used    25326
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      32.1660
_cell_measurement_theta_min      3.8580
_cell_volume                     3908.46(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0061
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
  1 omega  -47.00   41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315   57.0000    0.0000 88

  2 omega  -53.00   41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315   57.0000 -180.0000 94

  3 omega  -58.00    2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -77.0000 -120.0000 60

  4 omega  -87.00   13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315   19.0000  -30.0000 100

  5 omega  -26.00    4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -80.0000  140.8859 30

  6 omega  -97.00   -7.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -57.0000  120.0000 90

  7 omega -102.00    3.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -77.0000   60.0000 105

  8 omega -101.00  -75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -77.0000 -120.0000 26

  9 omega -103.00    1.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -38.0000 -150.0000 104

 10 omega -102.00    0.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -77.0000  -30.0000 102

 11 omega  -92.00  -41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  135.0000 -163.0000 51

 12 omega  -88.00   -3.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  135.0000   16.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0199427000
_diffrn_orient_matrix_UB_12      0.0015720000
_diffrn_orient_matrix_UB_13      0.0324427000
_diffrn_orient_matrix_UB_21      -0.0734033000
_diffrn_orient_matrix_UB_22      0.0062433000
_diffrn_orient_matrix_UB_23      -0.0087825000
_diffrn_orient_matrix_UB_31      -0.0141874000
_diffrn_orient_matrix_UB_32      -0.0345124000
_diffrn_orient_matrix_UB_33      -0.0000940000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            86880
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.476
_diffrn_reflns_theta_min         3.529
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.109
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.3217
_exptl_crystal_size_mid          0.2996
_exptl_crystal_size_min          0.0683
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details
;
 Flack x determined using 5093 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         13359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0218P)^2^+1.8038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                12467
_reflns_number_total             13359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9md00140a4.cif
_cod_data_source_block           dmmxi059a_abs
_cod_depositor_comments
'Adding full bibliography for 7123460--7123461.cif.'
_cod_original_cell_volume        3908.44(12)
_cod_database_code               7123460
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C16 H29 Cl2 N2 Ir'
_chemical_oxdiff_usercomment     DMMIV116
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, All O(H,H) groups
2.a Free rotating group:
 O1(H1C,H1D), O2(H2C,H2D)
2.b Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C27(H27), C28(H28)
2.c Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 N3(H3A,H3B), N4(H4A,H4B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B)
2.d 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)
;
_shelx_res_checksum              76553
_olex2_submission_special_instructions 'No special instructions were received'