Rational Design of a Catalyst for the Selective Monoborylation of Methane
Ahn, Seihwan; Sorsche, Dieter; Berritt, Simon; Gau, Michael R.; Mindiola, Daniel J.; Baik, Mu-Hyun; ACS Catalysis 8 (2018) 10021–; doi:10.1021/acscatal.8b02771

data_4515770
_publ_section_title
;
 Rational Design of a Catalyst for the Selective Monoborylation of Methane
;
_journal_issue                   11
_journal_name_full               'ACS Catalysis'
_journal_page_first              10021
_journal_paper_doi               10.1021/acscatal.8b02771
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         '0.5(C28 H56 Ir2 P4), Cl'
_chemical_formula_sum            'C14 H28 Cl Ir P2'
_chemical_formula_weight         485.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.3730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1256(2)
_cell_length_b                   13.4641(4)
_cell_length_c                   8.7896(3)
_cell_measurement_reflns_used    8037
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.686
_cell_measurement_theta_min      2.814
_cell_volume                     823.69(4)
_computing_cell_refinement       'Bruker SAINT v8.38A'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
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_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10631
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         2.372
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    8.444
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_description       irregular
_exptl_crystal_F_000             472
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_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
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_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1974
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0163
_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^)+(0.0133P)^2^+0.3006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0340
_refine_ls_wR_factor_ref         0.0349
_reflns_number_gt                1830
_reflns_number_total             1974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            9332.cif
_cod_data_source_block           9332
_cod_database_code               4515770
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.849
_shelx_estimated_absorpt_t_min   0.631