Tris(pyrazolyl)methane and 1,8-naphthalimide-functionalized dialkynylgold(I) anionic complexes
Reger, Daniel L.; Smith, Mark D.; Semeniuc, Radu F.; Acta Crystallographica Section C 69 (2013) 954–958; doi:10.1107/S0108270113016636

data_2019152
_publ_section_title
;
 Tris(pyrazolyl)methane and 1,8-naphthalimide-functionalized
 dialkynylgold(I) anionic complexes
;
_journal_coeditor_code           YP3034
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              954
_journal_page_last               958
_journal_paper_doi               10.1107/S0108270113016636
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C12 H28 N) [Au2 (C15 H8 N O2)3] , 2C D Cl3'
_chemical_formula_moiety         'C45 H24 Au2 N3 O6, C12 H28 N, 2(C D Cl3)'
_chemical_formula_sum            'C59 H52 Au2 Cl6 D2 N4 O6'
_chemical_formula_weight         1523.71
_chemical_name_systematic
'{\h^2^-\m-3-[2,4-Dioxo-3-azatricyclo[7.3.1.0^5,13^]trideca-1(12),5,7,9(13),10-pentaen-3-yl]prop-1-yn-yl}bis{3-[2,4-dioxo-3-azatricyclo[7.3.1.0^5,13^]trideca-1(12),5,7,9(13),10-pentaen-3-yl]prop-1-yn-1-yl}digold(I) deuterochloroform disolvate'
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                85.0840(10)
_cell_angle_beta                 89.9360(10)
_cell_angle_gamma                82.9570(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3493(5)
_cell_length_b                   13.1970(7)
_cell_length_c                   25.8732(14)
_cell_measurement_reflns_used    3344
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.366
_cell_measurement_theta_min      2.370
_cell_volume                     2818.8(3)
_computing_cell_refinement       'SAINT-Plus-NT (Bruker, 2001)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus-NT (Bruker, 2001)'
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and X-SEED (Barbour, 2001)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and enCIFer (Allen <i>et al.</i>,
2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20651
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         0.79
_exptl_absorpt_coefficient_mu    5.538
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.213
_refine_diff_density_min         -1.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         7339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0571P)^2^+5.2206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                5638
_reflns_number_total             7339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3034.cif
_cod_data_source_block           II
_cod_database_code               2019152
_cod_database_fobs_code          2019152