2,2':6',2''-Terpyridine switches from tridentate to monodentate coordination in a gold(III) terpy complex upon reaction with sodium azide
Peng, Kun; Friedrich, Alexandra; Schatzschneider, Ulrich; Chemical Communications  (2019) –; doi:10.1039/C9CC04113C

data_7123688
_publ_section_title
;
 2,2':6',2''-Terpyridine switches from tridentate to monodentate
 coordination in a gold(III) terpy complex upon reaction with sodium azide
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04113C
_journal_year                    2019
_chemical_formula_moiety         'C15 H11 Au N12'
_chemical_formula_sum            'C15 H11 Au N12'
_chemical_formula_weight         556.32
_chemical_name_systematic
tris(azido)(2,2':6',2''-terpyridine-kN1)gold(III)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-23 deposited with the CCDC.    2019-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.27
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_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.084
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    8.674
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water/acetone/pentane'
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_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.322
_refine_diff_density_max         1.317
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+30.0109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3201
_reflns_number_total             3350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04113c2.cif
_cod_data_source_block           '[Au(N3)3(terpy-kN1)]'
_cod_original_cell_volume        3405(2)
_cod_database_code               7123688
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.078
_shelx_estimated_absorpt_t_max   0.167
_shelx_res_checksum              66624
_shelx_hkl_checksum              63681