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_2019153
_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          '(C16 H28 N) [Au (C14 H13 N6 O)2]'
_chemical_formula_moiety         'C12 H28 N +, C28 H26 Au N12 O2 -'
_chemical_formula_sum            'C40 H54 Au N13 O2'
_chemical_formula_weight         945.93
_chemical_name_systematic
;
Bis{3-[2,2,2-tris(1<i>H</i>-pyrazol-1-yl)ethoxy]prop-1-yn-1-yl}aurate(I)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4064(5)
_cell_length_b                   13.3301(7)
_cell_length_c                   38.100(2)
_cell_measurement_reflns_used    9288
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.466
_cell_measurement_theta_min      2.215
_cell_volume                     4269.1(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            37378
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    3.496
_exptl_absorpt_correction_T_max  0.5718
_exptl_absorpt_correction_T_min  0.3084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.905
_refine_diff_density_min         -1.958
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0199P)^2^+7.2785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                8217
_reflns_number_total             8791
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3034.cif
_cod_data_source_block           I
_cod_original_cell_volume        4269.2(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019153
_cod_database_fobs_code          2019153