Modulation of Metal-Metal Separations in a Series of Ag(I) and Intensely Blue Photoluminescent Cu(I) NHC-Bridged Triangular Clusters
Vincent J. Catalano; Lyndsay B. Munro; Christoph E. Strasser; Ahmad F. Samin; Inorganic Chemistry 50 (2011) 8465–8476; doi:10.1021/ic201053t

data_4326108
_publ_contact_author_address
;
Department of Chemistry
University of Nevada
Reno, NV  89557
;
_publ_contact_author_email       vjc@unr.edu
_publ_contact_author_name        'Professor Vincent J. Catalano'
_publ_contact_author_phone       '775 784 1329'
_publ_section_title
;
 Modulation of Metal-Metal Separations in a Series of Ag(I) and Intensely
 Blue Photoluminescent Cu(I) NHC-Bridged Triangular Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8465
_journal_page_last               8476
_journal_paper_doi               10.1021/ic201053t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C45 H42 Cu3 N7, 0.5(C2 H3 N), 3(B F4)'
_chemical_formula_sum            'C46 H22.5 B3 Cu3 F12 N7.5'
_chemical_formula_weight         1222.5
_chemical_name_common
;
Tris{\h^3^-\m-1,3-bis[(2-pyridyl)methyl]imidazol-2-
ylidene}tricopper(I) tetrafluoroborate acetonitrile hemisolvate
;
_chemical_name_systematic
; 
Triangulo-tris{\h^3^-\m~2~-1,3-bis[(2-pyridyl-\kN)methyl]-2<i>H</i>-
imidazol-2-ylidene-\kC}tricopper(I) 3(Cu---Cu) tetrafluoroborate
 ethanenitrile hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-05-24 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.321(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5777(5)
_cell_length_b                   35.4318(15)
_cell_length_c                   12.3604(6)
_cell_measurement_reflns_used    2707
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.007
_cell_measurement_theta_min      2.299
_cell_volume                     5069.1(4)
_computing_cell_refinement       SAINT
_computing_data_collection       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Diamond 3.2 (Crystal Impact, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_av_sigmaI/netI    0.1139
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38329
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       prism
_exptl_crystal_F_000             2468
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         8917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                5295
_reflns_number_total             8917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic201053t_si_002_02.cif
_cod_data_source_block           global
_cod_depositor_comments
;
 Adding the missing closing italics markup tags ("</i>") in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C46 H22.50 B3 Cu3 F12 N7.50'
_cod_database_code               4326108