Electrochemical C‒H Bond Activation via Cationic Iridium Hydride Pincer Complexes
Lindley, Brian; Walden, Andrew G.; Brasacchio, Ann Marie; Casuras, Andrea; Lease, Nicholas; Chen, Chun-Hsing; Goldman, Alan S.; Miller, Alexander James Minden; Chemical Science  (2019) –; doi:10.1039/C9SC03076J

data_1552253
_publ_section_title
;
 Electrochemical C--H Bond Activation via Cationic Iridium Hydride Pincer
 Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC03076J
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C61.00 H60.00 B1 F24 Ir1 N1 P2'
_chemical_formula_sum            'C61 H60 B F24 Ir N P2'
_chemical_formula_weight         1528.08
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2019-03-29
_audit_creation_method           CRYSTALS_ver_14.61_build_6236
_audit_update_record
;
2019-06-21 deposited with the CCDC.    2019-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4887(4)
_cell_length_b                   13.4887(4)
_cell_length_c                   34.6571(12)
_cell_measurement_reflns_used    8727
_cell_measurement_temperature    100
_cell_measurement_theta_max      69
_cell_measurement_theta_min      4
_cell_volume                     6305.7(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            30251
_diffrn_reflns_theta_full        59.654
_diffrn_reflns_theta_max         70.181
_diffrn_reflns_theta_min         3.516
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.573
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            ' '
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3044.000
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         5686
_refine_ls_number_restraints     529
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.0378660
_refine_ls_shift/su_mean         0.0017250
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ +11.51P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0729
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0729
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              42
_reflns_limit_l_min              0
_reflns_number_gt                5398
_reflns_number_total             5711
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.90
_oxford_diffrn_Wilson_scale      319.45
_oxford_refine_ls_r_factor_ref   0.0330
_oxford_refine_ls_scale          0.20264(9)
_oxford_reflns_number_all        5686
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'AW_F_061_P432_a.res in P4(3)2(1)2'
_cod_data_source_file            c9sc03076j2.cif
_cod_data_source_block           AW_F_061
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        6305.7(4)
_cod_original_sg_symbol_H-M      'P 43 21 2 '
_cod_original_formula_sum        'C61.00 H60.00 B1 F24 Ir1 N1 P2'
_cod_database_code               1552253