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_1548589
_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         'C36 H24 Au2 Cl2 F4 N2 P2, 0.8(C H Cl3)'
_chemical_formula_sum            'C36.8 H24.8 Au2 Cl4.4 F4 N2 P2'
_chemical_formula_weight         1182.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-09-16
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-09-16 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.085(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4530(16)
_cell_length_b                   18.5065(19)
_cell_length_c                   11.1568(13)
_cell_measurement_reflns_used    4093
_cell_measurement_temperature    250
_cell_measurement_theta_max      28.6660
_cell_measurement_theta_min      3.6920
_cell_volume                     3781.0(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (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      250
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.897
_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 -69.00 85.00 0.50 30.00 -- -5.00 8.00 -36.00 308 2 \w -41.00 85.00 0.50 30.00 -- -5.00 72.00-144.00 252 3 \w -79.00 33.50 0.50 30.00 -- -5.00 -24.00 -72.00 225 4 \w -95.00 -50.00 0.50 30.00 -- -5.00 -8.00-180.00 90'
_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      -0.0287965000
_diffrn_orient_matrix_UB_12      -0.0044830000
_diffrn_orient_matrix_UB_13      0.0359027000
_diffrn_orient_matrix_UB_21      -0.0159358000
_diffrn_orient_matrix_UB_22      -0.0265916000
_diffrn_orient_matrix_UB_23      -0.0407379000
_diffrn_orient_matrix_UB_31      0.0204553000
_diffrn_orient_matrix_UB_32      -0.0272537000
_diffrn_orient_matrix_UB_33      0.0339145000
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            55840
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.778
_diffrn_reflns_theta_min         3.489
_diffrn_source                   MicroMax003_Mo
_diffrn_source_current           0.6
_diffrn_source_power             0.0
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    8.198
_exptl_absorpt_correction_T_max  0.04465
_exptl_absorpt_correction_T_min  0.02146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_description       block
_exptl_crystal_F_000             2234
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9695
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0513P)^2^+0.9699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6431
_reflns_number_total             9695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cy01614j2.cif
_cod_data_source_block           ta1079-out
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 

 Adding full bibliography for 1548586--1548589.cif.
;
_cod_original_formula_sum        'C36.80 H24.80 Au2 Cl4.40 F4 N2 P2'
_cod_database_code               1548589
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         C36.8H24.8Au2Cl4.5F4N2P2
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 Cl8, C38, H38, Cl6, Cl7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, Cl4, Cl3, C37, H37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: Cl8(0.4) C38(0.4) H38(0.4) Cl6(0.4) Cl7(0.4) Cl5(0.4) Cl4(0.4)
 Cl3(0.4) C37(0.4) H37(0.4)
4.a Free rotating group:
 Cl8(C38,Cl6,Cl7), Cl5(Cl4,Cl3,C37)
4.b Ternary CH refined with riding coordinates:
 C38(H38), C37(H37)
4.c 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), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C35(H35), C36(H36)
;
_shelx_res_checksum              84242
_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 1.675
_oxdiff_exptl_absorpt_empirical_full_min 0.536