Serendipitous discoveries of new coordination modes of the 1,5-regioisomer of 1,2,3-triazoles enroute to the attempted synthesis of a carbon-anchored tri-mesoionic carbene.
Suntrup, Lisa; Kleoff, Merlin; Sarkar, Biprajit; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7992–8002; doi:10.1039/c8dt01521j

data_7046454
_publ_section_title
;
 Serendipitous discoveries of new coordination modes of the
 1,5-regioisomer of 1,2,3-triazoles enroute to the attempted synthesis of
 a carbon-anchored tri-mesoionic carbene.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7992
_journal_page_last               8002
_journal_paper_doi               10.1039/c8dt01521j
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_sum            'C63 H52 Ag3 F9 N12 O10 S3'
_chemical_formula_weight         1727.95
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-23 deposited with the CCDC.
2018-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                65.850(4)
_cell_angle_beta                 89.910(4)
_cell_angle_gamma                75.722(4)
_cell_formula_units_Z            1
_cell_length_a                   11.3183(12)
_cell_length_b                   12.0408(12)
_cell_length_c                   13.8230(13)
_cell_measurement_reflns_used    18554
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.276
_cell_measurement_theta_min      2.293
_cell_volume                     1655.3(3)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT+ (Bruker, 2009)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0 (Brandenburg, 2014)'
_computing_publication_material  shelxle
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'intrinsic phasing'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39132
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.276
_diffrn_reflns_theta_min         2.293
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.305(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         21828
_refine_ls_number_restraints     377
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+1.0079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                18554
_reflns_number_total             21828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01521j2.cif
_cod_data_source_block           bip406_b
_cod_depositor_comments
'Adding full bibliography for 7046452--7046455.cif.'
_cod_database_code               7046454
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              99149