Bimetallic gold(i) complexes of photoswitchable phosphines: synthesis and uses in cooperative catalysis
Arif, T.; Cazorla, C.; Bogliotti, N.; Saleh, N.; Blanchard, F.; Gandon, V.; Métivier, R.; Xie, J.; Voituriez, A.; Marinetti, A.; Catalysis Science & Technology 8 (2018) 710–; doi:10.1039/C7CY01614J

data_1548587
_publ_section_title
;
 Bimetallic gold(i) complexes of photoswitchable phosphines: synthesis and
 uses in cooperative catalysis
;
_journal_issue                   3
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              710
_journal_paper_doi               10.1039/C7CY01614J
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C25 H17 Au Cl F4 N2 O P'
_chemical_formula_sum            'C25 H17 Au Cl F4 N2 O P'
_chemical_formula_weight         700.79
_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
_audit_creation_date             2015-10-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-06-10 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.188(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0034(5)
_cell_length_b                   8.3754(2)
_cell_length_c                   19.2521(5)
_cell_measurement_reflns_used    11513
_cell_measurement_temperature    200
_cell_measurement_theta_max      30.2320
_cell_measurement_theta_min      3.8470
_cell_volume                     2406.01(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -95.00  85.00   0.50   15.00    --   -5.00   8.00 -36.00  360
  2  \w    -83.50  43.00   0.50   15.00    --   -5.00 -24.00 -36.00  253
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0270711000
_diffrn_orient_matrix_UB_12      -0.0104085000
_diffrn_orient_matrix_UB_13      0.0218100000
_diffrn_orient_matrix_UB_21      0.0292477000
_diffrn_orient_matrix_UB_22      -0.0609138000
_diffrn_orient_matrix_UB_23      0.0206835000
_diffrn_orient_matrix_UB_31      0.0258533000
_diffrn_orient_matrix_UB_32      0.0579516000
_diffrn_orient_matrix_UB_33      0.0256575000
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25630
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.059
_diffrn_reflns_theta_min         3.748
_diffrn_source                   MicroMax003_Mo
_diffrn_source_current           0.6
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    6.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.406
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+0.0541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5080
_reflns_number_total             6263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cy01614j2.cif
_cod_data_source_block           291015_ta_singleau_z_mo
_cod_depositor_comments
'Adding full bibliography for 1548586--1548589.cif.'
_cod_original_cell_volume        2406.02(13)
_cod_database_code               1548587
_chemical_oxdiff_formula         C24H20N2F4O1PAuCl
_reflns_odcompleteness_completeness 88.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C21(H21), C23(H23)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_shelx_res_checksum              28116
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.691
_oxdiff_exptl_absorpt_empirical_full_min 0.714