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_7032096
_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         'C19 H21 Br0.5 Cl0.5 Cu N3, C4 H8 O'
_chemical_formula_sum            'C23 H29 Br0.5 Cl0.5 Cu N3 O'
_chemical_formula_weight         484.71
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-06-18
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 111.442(4)
_cell_angle_gamma                90.000(8)
_cell_formula_units_Z            4
_cell_length_a                   9.2450(9)
_cell_length_b                   16.2720(14)
_cell_length_c                   17.9170(5)
_cell_measurement_temperature    150(2)
_cell_volume                     2508.8(3)
_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 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23685
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         4.169
_exptl_absorpt_coefficient_mu    1.737
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.836878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0393 before and 0.0295 after correction.
The Ratio of minimum to maximum transmission is 0.8369.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.399
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5080
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+5.0058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4206
_reflns_number_total             5080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01994f2.cif
_cod_data_source_block           jt130204cu1
_cod_depositor_comments
'Adding full bibliography for 7032090--7032096.cif.'
_cod_original_formula_sum        'C23 H29 Br0.50 Cl0.50 Cu N3 O'
_cod_database_code               7032096
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.661
_shelx_estimated_absorpt_t_min   0.511
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 O1-C20 = O1-C23 = O2-C30 = O2-C33
 1.43 with sigma of 0.01
 C20-C21 = C21-C22 = C22-C23 = C30-C31 = C31-C32 = C32-C33
 1.54 with sigma of 0.01
 C20-C23 \\sim C30-C33
 with sigma of 0.02
 O1-C21 \\sim O1-C22 \\sim O2-C31 \\sim O2-C32
 with sigma of 0.02
 C20-C22 \\sim C21-C23 \\sim C30-C32 \\sim C31-C33
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O2)
Uanis(C20) = Uanis(C30)
Uanis(C21) = Uanis(C31)
Uanis(C22) = Uanis(C32)
Uanis(C23) = Uanis(C33)
Uanis(Br1) = Uanis(Cl1)
4. Others
 Sof(O2)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C33)=
 Sof(H33A)=Sof(H33B)=Sof(C32)=Sof(H32A)=Sof(H32B)=1-FVAR(1)
 Sof(O1)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C23)=
 Sof(H23A)=Sof(H23B)=Sof(C22)=Sof(H22A)=Sof(H22B)=FVAR(1)
 Fixed Sof: Br1(0.5) Cl1(0.5)
5.a Riding coordinates:
 C4(H4), C8(H8), C5(H5), C17(H17A,H17B,H17C), C13(H13), C11(H11), C15(H15),
 C7(H7), C14(H14), C19(H19A,H19B,H19C), C12(H12), C18(H18A,H18B,H18C), C9(H9A,
 H9B,H9C)
5.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C20(H20A,H20B), C23(H23A,H23B), C22(H22A,H22B), C31(H31A,
 H31B), C30(H30A,H30B), C33(H33A,H33B), C32(H32A,H32B)
;