A stable Cerberus tris(maloNHC) and its coinage metal complexes
Hooper, Reagan; Mason, Alexander; Montgomery, Maleek; Clinebell, Braden; Gaynor, Ryan; McMillen, Colin; Tapu, Daniela; Chemical Communications  (2019) –; doi:10.1039/C9CC01892A

data_7123358
_publ_section_title
;
 A stable Cerberus tris(maloNHC) and its coinage metal complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01892A
_journal_year                    2019
_chemical_formula_sum            'C174 H174 Ag3 N6 O6 P3'
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_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-03-01 deposited with the CCDC.    2019-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   23.4910(16)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.86
_cell_volume                     15319.5(18)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 2'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            223523
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_source                   'Incoatec I\mS'
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_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.178
_refine_diff_density_max         1.422
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_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         14232
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0377P)^2^+128.6354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12235
_reflns_number_total             14232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01892a2.cif
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_cod_original_cell_volume        15319.5(17)
_cod_database_code               7123358
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              6457