An iridium complex with an unsupported Ir—Zn bond: diiodido(η^5^-pentamethylcyclopentadienyl)bis(trimethylphosphane)iridiumzinc(<i>Ir</i>—<i>Zn</i>) benzene hemisolvate
Taullaj, Fioralba; Lough, Alan J.; Fekl, Ulrich; Acta Crystallographica Section E 75 (2019) 1824–1827; doi:10.1107/S2056989019014622

data_2243182
_publ_section_title
;
 An iridium complex with an unsupported Ir---Zn bond:
 diiodido(\h^5^-pentamethylcyclopentadienyl)bis(trimethylphosphane)iridiumzinc(<i>Ir</i>---<i>Zn</i>)
 benzene hemisolvate
;
_journal_coeditor_code           ZL2763
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1824
_journal_page_last               1827
_journal_paper_doi               10.1107/S2056989019014622
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ir Zn I2 (C10 H15) (C3 H9 P1)2], 0.5C6 H6'
_chemical_formula_moiety         'C16 H33 I2 Ir P2 Zn, 0.5(C6 H6)'
_chemical_formula_sum            'C19 H36 I2 Ir P2 Zn'
_chemical_formula_weight         837.79
_chemical_name_systematic
;
Diiodido(\h^5^-pentamethylcyclopentadienyl)bis(trimethylphosphane)\
iridiumzinc(<i>Ir</i>---<i>Zn</i>) benzene hemisolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                95.975(2)
_cell_angle_beta                 91.255(2)
_cell_angle_gamma                114.847(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5353(7)
_cell_length_b                   10.1962(8)
_cell_length_c                   14.6331(10)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.22
_cell_volume                     1280.58(16)
_computing_cell_refinement
;
APEX2 (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
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SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            56694
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         1.403
_diffrn_source
'sealed tube with Bruker Triumph monochromator'
_exptl_absorpt_coefficient_mu    8.665
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_description       needle
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.813
_refine_diff_density_min         -1.662
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5865
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0542P)^2^+11.6185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                4967
_reflns_number_total             5865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2763sup1.cif
_cod_data_source_block           I
_cod_database_code               2243182
_shelx_estimated_absorpt_t_min   0.252
_shelx_estimated_absorpt_t_max   0.846
_shelx_hkl_checksum              28925
_shelx_res_checksum              42166
_cod_database_fobs_code 2243182