Crystal structures of (η^4^-cycloocta-1,5-diene)bis(1,3-dimethylimidazol-2-ylidene)iridium(I) iodide and (η^4^-cycloocta-1,5-diene)bis(1,3-diethylimidazol-2-ylidene)iridium(I) iodide
Bernier, Chad M.; DuChane, Christine M.; Merola, Joseph S.; Acta Crystallographica Section E 76 (2020) 611–614; doi:10.1107/S2056989020004235

data_2243340
_publ_section_title
;
 Crystal structures of
 (\h^4^-cycloocta-1,5-diene)bis(1,3-dimethylimidazol-2-ylidene)iridium(I)
 iodide and
 (\h^4^-cycloocta-1,5-diene)bis(1,3-diethylimidazol-2-ylidene)iridium(I)
 iodide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              611
_journal_page_last               614
_journal_paper_doi               10.1107/S2056989020004235
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ir (C7 H12 N2)2 (C8 H12)] I'
_chemical_formula_moiety         'C22 H36 Ir N4 +, I -'
_chemical_formula_sum            'C22 H36 I Ir N4'
_chemical_formula_weight         675.65
_chemical_name_systematic
;
(\h^4^-Cycloocta-1,5-diene)bis(1,3-diethylimidazol-2-ylidene)iridium(I) iodide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6041(2)
_cell_length_b                   12.3058(2)
_cell_length_c                   18.2513(3)
_cell_measurement_reflns_used    17338
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      37.8830
_cell_measurement_theta_min      2.7430
_cell_volume                     2381.65(7)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59059
_diffrn_reflns_theta_full        36.000
_diffrn_reflns_theta_max         38.204
_diffrn_reflns_theta_min         2.535
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.917
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro;Rigaku OD, 2018)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.123
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.831
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         6352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+1.4351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                3839
_reflns_number_total             6352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2156sup1.cif
_cod_data_source_block           2
_cod_database_code               2243340
_shelx_hkl_checksum              72129
_shelx_res_checksum              33872
_cod_database_fobs_code 2243340