Decarbonylative Ether Dissection by Iridium Pincer Complexes
Yoo, Changho; Dodge, Henry M.; Farquhar, Alexandra; Gardner, Kristen E.; Miller, Alexander James Minden; Chemical Science  (2020) –; doi:10.1039/D0SC03736B

data_1559194
_publ_section_title
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 Decarbonylative Ether Dissection by Iridium Pincer Complexes
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_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03736B
_journal_year                    2020
_chemical_formula_moiety         'C37 H66 Cl4 Ir2 N2 O4 P2'
_chemical_formula_sum            'C37 H66 Cl4 Ir2 N2 O4 P2'
_chemical_formula_weight         1191.05
_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   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                72.905(2)
_cell_angle_beta                 75.656(2)
_cell_angle_gamma                88.106(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7045(5)
_cell_length_b                   14.2405(6)
_cell_length_c                   14.5938(6)
_cell_measurement_reflns_used    43101
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.759
_cell_measurement_theta_min      3.250
_cell_volume                     2250.44(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43101
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.759
_diffrn_reflns_theta_min         3.250
_exptl_absorpt_coefficient_mu    14.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.5126
_refine_diff_density_max         2.924
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0771P)^2^+3.5007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6899
_reflns_number_total             7788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03736b2.cif
_cod_data_source_block           19078_0ma
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_database_code               1559194
_shelxl_version_number           2013-4
_shelx_res_checksum              44