Esther R. Acuna-Cueva; Sonia B. Jimenez-Pulido; Miguel N. Moreno-Carretero; Miguel Quiros; Structural Chemistry 15 (2004) 159–163; doi:10.1023/B:STUC.0000011250.33484.84

data_1100139
_journal_name_full               'Structural Chemistry'
_journal_page_first              159
_journal_page_last               163
_journal_paper_doi               10.1023/B:STUC.0000011250.33484.84
_journal_volume                  15
_journal_year                    2004
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H37 Au Br4 N12 O9'
_chemical_formula_weight         1190.29
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                71.538(17)
_cell_angle_beta                 71.675(7)
_cell_angle_gamma                78.681(13)
_cell_formula_units_Z            2
_cell_length_a                   11.3215(10)
_cell_length_b                   11.908(2)
_cell_length_c                   16.4596(14)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      12.5
_cell_volume                     1986.6(5)
_diffrn_ambient_temperature      295(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE STADI4 4-circle-diffractometer'
_diffrn_measurement_method
; Scan width (omega) = 0.82 - 1.48, scan ratio 2theta:omega = 1.00
  I(Net) and sigma(I) from profile fitting (Clegg, 1981)
;
_diffrn_radiation_collimation    '0.8 mm'
_diffrn_radiation_detector       'NaI(Tl) scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_polarisn_norm  90
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6974
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        6.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.788
_exptl_absorpt_correction_T_max  0.2691
_exptl_absorpt_correction_T_min  0.0613
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
    Psi Scan Reflections used    Mu * R = 0.95
    H   K   L   2Theta   Chi   Imin/Imax
    1   1   6    15.0    79.9    0.235
    2   0   6    16.0    78.2    0.264
    2   1   7    17.6    80.6    0.255
    1   0   7    18.4    83.6    0.324
    1   1   8    20.3    80.5    0.270
    3   1   8    20.8    75.0    0.271
    2   0   8    21.1    84.1    0.308
    1   0   8    21.1    82.5    0.335
    1  -1   8    22.5    76.1    0.389
    1   0   9    23.8    81.5    0.358
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.411
_refine_diff_density_min         -2.998
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+17.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2771
_reflns_d_resolution_high        0.841
_reflns_d_resolution_low         11.207
_reflns_number_gt                4910
_reflns_number_total             6974
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               1100139