Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure
Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.; IUCrJ 3 (2016) –; doi:10.1107/S2052252516013129

data_1543923
_publ_section_title
;
 Observation of a re-entrant phase transition in the molecular complex
 tris(\m~2~-3,5-diisopropyl-1,2,4-triazolato-\k^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I)
 under high pressure
;
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252516013129
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         '0.5(C48 H84 Au6 N18)'
_chemical_formula_sum            'C24 H42 Au3 N9'
_chemical_formula_weight         1047.57
_chemical_name_systematic
;
tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.765(5)
_cell_length_b                   13.396(3)
_cell_length_c                   16.789(3)
_cell_measurement_reflns_used    9209
_cell_measurement_temperature    293.00(14)
_cell_measurement_theta_max      29.604
_cell_measurement_theta_min      2.73
_cell_volume                     5270.3(19)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.524
_diffrn_measured_fraction_theta_max 0.524
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6701
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8498
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.848
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_correction_T_min  0.8094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.176
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         8498
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0985P)^2^+68.0880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.2026
_reflns_number_gt                6249
_reflns_number_total             8498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ed5009.cif
_cod_data_source_block           1.69GPa_Au3triazole-FORM-I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        5270.2(18)
_cod_database_code               1543923