Conversion of Methane to Ethylene Using an Ir Complex and Phosphorus Ylide as a Methylene Transfer Reagent
Zatsepin, Pavel; Ahn, Seihwan; Pudasaini, Bimal; Gau, Michael; Baik, Mu-Hyun; Mindiola, Daniel J.; Chemical Communications  (2019) –; doi:10.1039/C8CC08761J

data_7122785
_publ_section_title
;
 Conversion of Methane to Ethylene Using an Ir Complex and Phosphorus
 Ylide as a Methylene Transfer Reagent
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC08761J
_journal_year                    2019
_chemical_formula_moiety         'C33 H44 Ir P2, C F3 O3 S'
_chemical_formula_sum            'C34 H44 F3 Ir O3 P2 S'
_chemical_formula_weight         843.89
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
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;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-10-23 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.213(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   13.8835(8)
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_cell_measurement_temperature    100
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_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device       'CMOS area detector'
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_diffrn_measurement_method       '\w and \f scans'
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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'Re-crystallisation from solvent: dichloromethane'
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+120.4099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
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_reflns_number_gt                6057
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           9353
_cod_database_code               7122785
_shelx_shelxl_version_number     2017/1
_olex2_submission_special_instructions 'No special instructions were received'