A hexanuclear gold carbonyl cluster
Martínez-Salvador, Sonia; Falvello, Larry R.; Martín, Antonio; Menjón, Babil; Chem. Sci. 6 (2015) 5506–; doi:10.1039/C5SC01578B

data_1520545
_publ_section_title
;
 A hexanuclear gold carbonyl cluster
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5506
_journal_paper_doi               10.1039/C5SC01578B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C56 H40 Au6 Br2 F18 O2 P2'
_chemical_formula_weight         2490.44
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-17 deposited with the CCDC.
2015-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.975(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6100(3)
_cell_length_b                   23.9064(7)
_cell_length_c                   11.1568(3)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8141
_cell_measurement_theta_min      4.1152
_cell_volume                     3066.66(15)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details
;
  1 omega   59.00  102.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  179.0000 -180.0000 43

  2 omega  -10.00   68.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490 -111.0000 -164.0000 78

  3 omega  -30.00   87.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490    0.0000  -30.0000 117

  4 omega -102.00  -32.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  179.0000 -150.0000 70

  5 omega  -93.00   12.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -37.0000  -60.0000 105

  6 omega  -92.00  -14.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -77.0000 -150.0000 78

  7 omega  -92.00   13.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -77.0000   90.0000 105

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_orient_matrix_UB_11      0.0516727724
_diffrn_orient_matrix_UB_12      -0.0138218978
_diffrn_orient_matrix_UB_13      -0.0105491043
_diffrn_orient_matrix_UB_21      0.0309106606
_diffrn_orient_matrix_UB_22      0.0256057385
_diffrn_orient_matrix_UB_23      0.0084738331
_diffrn_orient_matrix_UB_31      0.0133123704
_diffrn_orient_matrix_UB_32      -0.0058090823
_diffrn_orient_matrix_UB_33      0.0627721770
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16422
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    15.749
_exptl_absorpt_correction_T_max  0.8584
_exptl_absorpt_correction_T_min  0.0481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent blue'
_exptl_crystal_density_diffrn    2.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.135
_refine_diff_density_min         -2.264
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                3147
_reflns_number_total             3746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01578b2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 1520543--1520545.cif.'
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               1520545
_publcif_datablock.id            {df1a9729-19c7-47f8-838b-d80f565e71a8}