Catalytic Transfer of Magnetism Using a Neutral Iridium Phenoxide Complex
Ruddlesden, Amy J.; Mewis, Ryan E.; Green, Gary G. R.; Whitwood, Adrian C.; Duckett, Simon B.; Organometallics 34 (2015) 2997–; doi:10.1021/acs.organomet.5b00311

data_1520027
_publ_section_title
;
 Catalytic Transfer of Magnetism Using a Neutral Iridium Phenoxide Complex
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2997
_journal_paper_doi               10.1021/acs.organomet.5b00311
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C27 H30 Ir N3 O3, 0.04(Ir)'
_chemical_formula_sum            'C27 H30 Ir1.04 N3 O3'
_chemical_formula_weight         644.77
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.472(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7533(3)
_cell_length_b                   19.4098(11)
_cell_length_c                   13.9131(4)
_cell_measurement_reflns_used    5046
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      31.8020
_cell_measurement_theta_min      3.4590
_cell_volume                     2363.75(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.003
_diffrn_measured_fraction_theta_max 1.005
_diffrn_measurement_details
;
  1 omega   58.00  103.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4802 -178.0000  -60.0000 45

  2 omega   -8.00   66.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4802  -99.0000  -60.0000 74

  3 omega  -35.00   75.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4802    0.0000  -60.0000 110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0289630000
_diffrn_orient_matrix_UB_12      0.0107606000
_diffrn_orient_matrix_UB_13      -0.0450179000
_diffrn_orient_matrix_UB_21      -0.0212682000
_diffrn_orient_matrix_UB_22      0.0343939000
_diffrn_orient_matrix_UB_23      0.0104909000
_diffrn_orient_matrix_UB_31      0.0727567000
_diffrn_orient_matrix_UB_32      0.0058263000
_diffrn_orient_matrix_UB_33      0.0214648000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_laue_measured_fraction_full 1.003
_diffrn_reflns_laue_measured_fraction_max 1.005
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12799
_diffrn_reflns_point_group_measured_fraction_full 1.003
_diffrn_reflns_point_group_measured_fraction_max 1.005
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.930
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.918
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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 dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       plate
_exptl_crystal_F_000             1269
_exptl_crystal_size_max          0.1894
_exptl_crystal_size_mid          0.1261
_exptl_crystal_size_min          0.0302
_refine_diff_density_max         1.812
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0098P)^2^+4.6835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6185
_reflns_number_total             6892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00311_si_002.cif
_cod_data_source_block           sbd1402
_cod_depositor_comments          'Adding full bibliography for 1520027.cif.'
_cod_original_cell_volume        2363.77(17)
_cod_database_code               1520027
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C27 H30 Ir1 N3 O3'
_chemical_oxdiff_usercomment     'Amy AJR10'
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C21(H21), C24(H24), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C22(H22A,H22B), C23(H23A,H23B), C26(H26A,H26B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C13(H13), C15(H15)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_shelx_res_checksum              36797
_shelx_hkl_checksum              67724