Non-covalent interactions in coinage metal complexes of 1,2,4-triazole-based N-heterocyclic carbenes.
Turek, Jan; Panov, Illia; Svec, Petr; Růžičková, Zdeňka; Růžička, Aleš; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15465–15474; doi:10.1039/c4dt01994f

data_7032092
_publ_section_title
;
 Non-covalent interactions in coinage metal complexes of
 1,2,4-triazole-based N-heterocyclic carbenes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15465
_journal_page_last               15474
_journal_paper_doi               10.1039/c4dt01994f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C21 H26 Au Br N4, 1(C6 H6)'
_chemical_formula_sum            'C27 H32 Au Br N4'
_chemical_formula_weight         689.44
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-06-17
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.9850(5)
_cell_length_b                   8.5330(18)
_cell_length_c                   31.1480(12)
_cell_measurement_temperature    150(2)
_cell_volume                     5311.7(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1523
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46503
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         4.079
_exptl_absorpt_coefficient_mu    7.065
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.587972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.1352 before and 0.0404 after correction.
The Ratio of minimum to maximum transmission is 0.5880.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.269
_refine_diff_density_max         2.174
_refine_diff_density_min         -2.148
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10365
_refine_ls_number_restraints     583
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+35.4133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                9472
_reflns_number_total             10365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01994f2.cif
_cod_data_source_block           jt130314au1
_cod_depositor_comments
'Adding full bibliography for 7032090--7032096.cif.'
_cod_database_code               7032092
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.252
_shelx_estimated_absorpt_t_min   0.175
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H21A,H21B,H21C} of C21, {H19A,H19B,H19C} of C19, {H20J,
  H20K,H20L} of C20, {H9A,H9B,H9C} of C9, {H10D,H10E,H10F} of C109, {H10A,H10B,
  H10C} of C108, {H8A,H8B,H8C} of C8, All C(H,H) groups
 At 1.5 times of:
  {H12D,H12E,H12F} of C120, {H11A,H11B,H11C} of C119, {H12A,H12B,H12C} of
  C121, {H20A,H20B,H20C} of C202, {H20D,H20E,H20F} of C200, {H20G,H20H,H20I} of
  C201
2. Restrained distances
 C118-C200 = C118-C119 = C118-C201 = C118-C120 = C118-C202 = C118-C121
 1.54 with sigma of 0.01
 C119-C120 \\sim C119-C121 \\sim C120-C121 \\sim C200-C201 \\sim C200-C202
\\sim C201-C202
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C119) = Uanis(C200)
Uanis(C120) = Uanis(C201)
Uanis(C121) = Uanis(C202)
Uanis(C21) = Uanis(C120)
Uanis(C21) = Uanis(C121)
Uanis(C118) = Uanis(C18)
Uanis(C33) = Uanis(C133)
Uanis(C32) = Uanis(C132)
Uanis(C31) = Uanis(C131)
Uanis(C30) = Uanis(C130)
Uanis(C29) = Uanis(C129)
Uanis(C28) = Uanis(C128)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C128)=Sof(H128)=Sof(C129)=Sof(H129)=Sof(C130)=Sof(H130)=Sof(C131)=
 Sof(H131)=Sof(C132)=Sof(H132)=Sof(C133)=Sof(H133)=1-FVAR(1)
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=FVAR(1)
 Fixed Sof: C121(0.7) H12A(0.7) H12B(0.7) H12C(0.7) C119(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5) C120(0.6) H12D(0.6) H12E(0.6) H12F(0.6) C202(0.3)
 H20A(0.3) H20B(0.3) H20C(0.3) C200(0.5) H20D(0.5) H20E(0.5) H20F(0.5)
 C201(0.4) H20G(0.4) H20H(0.4) H20I(0.4)
6.a Riding coordinates:
 C104(H104), C6(H6), C105(H105), C108(H10A,H10B,H10C), C13(H13), C106(H106),
 C5(H5), C114(H114), C8(H8A,H8B,H8C), C4(H4), C14(H14), C15(H15), C117(H117),
 C113(H113), C7(H7A,H7B), C116(H116), C17(H17), C115(H115), C103(H103),
 C109(H10D,H10E,H10F), C107(H10G,H10H), C16(H16), C3(H3), C9(H9A,H9B,H9C),
 C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C20(H20J,H20K,H20L)
6.b Me refined with riding coordinates:
 C121(H12A,H12B,H12C), C119(H11A,H11B,H11C), C120(H12D,H12E,H12F), C202(H20A,
 H20B,H20C), C200(H20D,H20E,H20F), C201(H20G,H20H,H20I)
6.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C128(H128), C129(H129),
 C130(H130), C131(H131), C132(H132), C133(H133)
6.d Fitted hexagon refined as free rotating group:
 C22(C23,C24,C25,C26,C27), C28(C29,C30,C31,C32,C33), C128(C129,C130,C131,C132,
 C133)
;