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_1520543
_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            'C25 H20 Au Br F3 P'
_chemical_formula_weight         685.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-17 deposited with the CCDC.
2015-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3781(2)
_cell_length_b                   14.3827(2)
_cell_length_c                   19.3153(3)
_cell_measurement_reflns_used    9467
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8283
_cell_measurement_theta_min      4.2274
_cell_volume                     2327.49(7)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_details
;
  1 omega  -31.00   -4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615   77.0000   30.0000 27

  2 omega  -31.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   19.0000 -180.0000 117

  3 omega  -48.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -57.0000  150.0000 86

  4 omega  -11.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   77.0000 -120.0000 106

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0289143000
_diffrn_orient_matrix_UB_12      0.0093873000
_diffrn_orient_matrix_UB_13      0.0337916000
_diffrn_orient_matrix_UB_21      -0.0199847000
_diffrn_orient_matrix_UB_22      0.0458755000
_diffrn_orient_matrix_UB_23      -0.0102752000
_diffrn_orient_matrix_UB_31      -0.0770721000
_diffrn_orient_matrix_UB_32      -0.0154133000
_diffrn_orient_matrix_UB_33      -0.0100281000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14688
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.892
_diffrn_reflns_theta_min         4.236
_exptl_absorpt_coefficient_mu    8.140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.292
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.311(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5377
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0267P)^2^+3.1182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0549
_reflns_Friedel_coverage         0.777
_reflns_friedel_fraction_full    0.998
_reflns_friedel_fraction_max     0.921
_reflns_number_gt                5203
_reflns_number_total             5377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01578b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1520543--1520545.cif.'
_cod_database_code               1520543
_publcif_datablock.id            {39179c3d-a75c-4c35-9e89-986fe0cc1011}
_shelx_estimated_absorpt_t_min   0.143
_shelx_estimated_absorpt_t_max   0.356
_shelxl_version_number           2013-4
_shelx_res_checksum              39212