Tuning the extended structure and electronic properties of gold(i) thienyl pyrazolates.
Earl, Lyndsey D.; Nagle, Jeffrey K.; Wolf, Michael O.; Inorganic chemistry 53 (2014) 7106–7117; doi:10.1021/ic4031365

data_4340308
_publ_section_title
;
 Tuning the extended structure and electronic properties of gold(i)
 thienyl pyrazolates.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7106
_journal_page_last               7117
_journal_paper_doi               10.1021/ic4031365
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C45 H63 Au3 N6 S3'
_chemical_formula_weight         1375.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.142(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.404(5)
_cell_length_b                   22.375(3)
_cell_length_c                   13.0426(19)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.314
_cell_measurement_theta_min      2.429
_cell_volume                     9777(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36578
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    9.145
_exptl_absorpt_correction_T_max  0.8329
_exptl_absorpt_correction_T_min  0.5500
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.137
_refine_diff_density_min         -3.179
_refine_diff_density_rms         0.658
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8908
_refine_ls_number_restraints     479
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+730.8306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                6156
_reflns_number_total             8908
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic4031365_si_002.cif
_cod_data_source_block           AuPz*3HT
_cod_depositor_comments
'Adding full bibliography for 4340307--4340308.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4340308