Synthesis and characterization of Ag(i) and Au(i) complexes with macrocyclic hybrid amine N-heterocyclic carbene ligands
Lu, Taotao; Yang, Chu-Fan; Steren, Carlos A.; Fei, Fan; Chen, Xue-Tai; Xue, Zi-Ling; New Journal of Chemistry 42 (2018) 4700–; doi:10.1039/C7NJ04020B

data_7056979
_publ_section_title
;
 Synthesis and characterization of Ag(i) and Au(i) complexes with
 macrocyclic hybrid amine N-heterocyclic carbene ligands
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4700
_journal_paper_doi               10.1039/C7NJ04020B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C52 H54 Au2 F12 N12 O P2'
_chemical_formula_weight         1546.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-01-21 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                82.471(3)
_cell_angle_beta                 87.024(2)
_cell_angle_gamma                89.204(3)
_cell_formula_units_Z            1
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_cell_length_b                   10.9326(10)
_cell_length_c                   12.6606(10)
_cell_measurement_reflns_used    4938
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.32
_cell_volume                     1428.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12445
_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.318
_exptl_absorpt_coefficient_mu    5.273
_exptl_absorpt_correction_T_max  0.4040
_exptl_absorpt_correction_T_min  0.3303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6505
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_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0603
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+1.9990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4813
_reflns_number_total             6505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04020b2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7056979--7056989.cif.'
_cod_database_code               7056979
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_shelx_estimated_absorpt_t_max   0.330
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_shelx_res_checksum              46637