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_7056986
_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_moiety         'C50 H48 Ag3 N12, 3(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C54 H54 Ag3 F18 N14 P3'
_chemical_formula_weight         1657.63
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-17 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   19.6411(15)
_cell_length_c                   17.4125(13)
_cell_measurement_reflns_used    7573
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.52
_cell_volume                     6314.1(8)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25191
_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         27.540
_diffrn_reflns_theta_min         2.206
_diffrn_source                   'rotating microfocus (TXS)'
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.744
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_exptl_crystal_size_mid          0.200
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_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0882P)^2^+4.1552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5457
_reflns_number_total             7245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04020b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7056979--7056989.cif.'
_cod_database_code               7056986
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.907
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_shelx_fab_checksum              14127