Crystal structure of chloridobis[(1,2,5,6-η)-cycloocta-1,5-diene]iridium(I)
Rahman, A. K. Fazlur; Wilklow-Marnell, Miles; Brennessel, William W.; Jones, William D.; Acta Crystallographica Section E 73 (2017) 273–277; doi:10.1107/S2056989017000809

data_2242054
_publ_section_title
;
 Crystal structure of
 chloridobis[(1,2,5,6-\h)-cycloocta-1,5-diene]iridium(I)
;
_journal_coeditor_code           WM5359
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              273
_journal_page_last               277
_journal_paper_doi               10.1107/S2056989017000809
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ir Cl (C8 H12)2]'
_chemical_formula_moiety         'C16 H24 Cl Ir'
_chemical_formula_sum            'C16 H24 Cl Ir'
_chemical_formula_weight         444.00
_chemical_name_common            IrCl(1,5-cod)~2~
_chemical_name_systematic
;
Chloridobis[(1,2,5,6-\h)-cycloocta-1,5-diene]iridium(I)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8756(8)
_cell_length_b                   13.3719(8)
_cell_length_c                   15.9033(10)
_cell_measurement_reflns_used    5121
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      2.54
_cell_volume                     2738.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            83189
_diffrn_reflns_theta_full        37.785
_diffrn_reflns_theta_max         38.865
_diffrn_reflns_theta_min         2.542
_exptl_absorpt_coefficient_mu    9.927
_exptl_absorpt_correction_T_max  0.2779
_exptl_absorpt_correction_T_min  0.1732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.338
_refine_diff_density_min         -1.864
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         7755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0214P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                5394
_reflns_number_total             7755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5359sup1.cif
_cod_data_source_block           I
_cod_database_code               2242054
_shelx_estimated_absorpt_t_min   0.199
_shelx_estimated_absorpt_t_max   0.241
_shelx_hkl_checksum              27321
_shelx_res_checksum              95174
_cod_database_fobs_code 2242054