UV-light promoted C-H bond activation of benzene and fluorobenzenes by an iridium(i) pincer complex.
Hauser, Simone A.; Emerson-King, Jack; Habershon, Scott; Chaplin, Adrian B.; Chemical communications (Cambridge, England) 53 (2017) 3634–3636; doi:10.1039/c6cc09807j

data_7119850
_publ_section_title
;
 UV-light promoted C-H bond activation of benzene and fluorobenzenes by an
 iridium(i) pincer complex.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3634
_journal_page_last               3636
_journal_paper_doi               10.1039/c6cc09807j
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C31 H49 Ir O P2'
_chemical_formula_sum            'C31 H49 Ir O P2'
_chemical_formula_weight         691.84
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-08-11
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Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
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_audit_update_record
;
2016-12-02 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                80.6460(16)
_cell_angle_beta                 74.2931(16)
_cell_angle_gamma                81.3448(16)
_cell_formula_units_Z            2
_cell_length_a                   9.11917(16)
_cell_length_b                   10.6057(2)
_cell_length_c                   16.5557(3)
_cell_measurement_reflns_used    19837
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.4990
_cell_measurement_theta_min      3.4710
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_measurement_details
;
  1 omega   35.00  113.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653  178.0000   30.0000 78

  2 omega  -10.00  102.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega  -25.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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  4 omega -103.00   10.00   1.0000    4.0000
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  5 omega -113.00  -53.00   1.0000    4.0000
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  6 omega -114.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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  7 omega   -6.00   97.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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  8 omega -114.00  -57.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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  9 omega -100.00    2.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_11      0.0408692000
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30824
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        27.102
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         3.333
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.544
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_recrystallization_method 'Crystals grown from heptane at 253 K'
_exptl_crystal_size_max          0.2
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         6.180
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_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0367
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+7.4892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc09807j3.cif
_cod_data_source_block           0098abc14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7119850--7119853.cif.
;
_cod_original_cell_volume        1511.32(5)
_cod_database_code               7119850
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'