Synthesis and reactivity at the Ir-<sup>Me</sup>Tpm platform: from κ<sup>1</sup>-N coordination to κ<sup>3</sup>-N-based organometallic chemistry.
Fernández-Alvarez, Francisco J; Polo, Víctor; García-Orduña, Pilar; Lahoz, Fernando J.; Pérez-Torrente, Jesús J; Oro, Luis A.; Lalrempuia, Ralte; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6455–6463; doi:10.1039/c9dt00703b

data_7049423
_publ_section_title
;
 Synthesis and reactivity at the Ir-<sup>Me</sup>Tpm platform: from
 \k<sup>1</sup>-N coordination to \k<sup>3</sup>-N-based organometallic
 chemistry.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6455
_journal_page_last               6463
_journal_paper_doi               10.1039/c9dt00703b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C24 H38 Ir N6, C F3 O3 S, C6 D6'
_chemical_formula_sum            'C31 H38 D6 F3 Ir N6 O3 S'
_chemical_formula_weight         836.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-12-21 deposited with the CCDC.    2019-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                92.3850(10)
_cell_angle_beta                 103.8370(10)
_cell_angle_gamma                111.5710(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4694(5)
_cell_length_b                   11.6677(5)
_cell_length_c                   13.9878(6)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.239
_cell_measurement_theta_min      2.251
_cell_volume                     1672.77(13)
_computing_cell_refinement
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker APEX DUO CCD system'
_diffrn_measurement_method       'narrow \w frames'
_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  0.0290
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32584
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.548
_diffrn_reflns_theta_min         1.515
_exptl_absorpt_coefficient_mu    4.111
_exptl_absorpt_correction_T_max  0.6385
_exptl_absorpt_correction_T_min  0.4503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: deuterated benzene'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.083
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8693
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+1.4510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8200
_reflns_number_total             8693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00703b2.cif
_cod_data_source_block           cmpnd_3
_cod_depositor_comments
'Adding full bibliography for 7049422--7049425.cif.'
_cod_database_code               7049423
_shelxl_version_number           2014-3
_shelx_res_checksum              9714