Structure and spectroscopic properties of the dimeric copper(I) N-heterocyclic carbene complex [Cu₂(CNC(t-Bu))₂](PF₆)₂.
Riener, Korbinian; Pöthig, Alexander; Cokoja, Mirza; Herrmann, Wolfgang A.; Kühn, Fritz E; Acta crystallographica. Section C, Structural chemistry 71 (2015) 643–646; doi:10.1107/S2053229615012140

data_2311842
_publ_section_title
;
 Structure and spectroscopic properties of the dimeric copper(I)
 N-heterocyclic carbene complex
 [Cu&#x2082;(CNC(t-Bu))&#x2082;](PF&#x2086;)&#x2082;.
;
_journal_coeditor_code           FP3013
_journal_issue                   'Pt 8'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              643
_journal_page_last               646
_journal_paper_doi               10.1107/S2053229615012140
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu2 (C19 H25 N5)2] (P F6)2'
_chemical_formula_moiety         'C38 H50 Cu2 N10 2+, 2(F6 P -)'
_chemical_formula_sum            'C38 H50 Cu2 F12 N10 P2'
_chemical_formula_weight         1063.92
_chemical_name_systematic
;Bis[\m-1,3-bis(3-<i>tert</i>-butylimidazolin-2-yliden-1-yl)pyridine]-1\k^4^<i>C</i>^2^,<i>N</i>:<i>N</i>,<i>C</i>^2'^;2\k^4^<i>C</i>^2^,<i>N</i>:<i>N</i>,<i>C</i>^2'^-dicopper(I)
bis(hexafluoridophosphate)
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90.7276(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9698(4)
_cell_length_b                   12.4288(5)
_cell_length_c                   20.3978(8)
_cell_measurement_reflns_used    9245
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.3978
_cell_measurement_theta_min      2.2707
_cell_volume                     2273.84(16)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
PLATON (Spek, 2009) and enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and SHELXLE (H\"ubschle <i>et al.</i>,
2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEXII CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32544
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008b)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.247
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3250 quotients
[(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.025(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         7815
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0192
_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^)+(0.0230P)^2^+0.3225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                7559
_reflns_number_total             7815
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fp3013sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2311842
_shelx_hkl_checksum              97434
_shelx_res_checksum              56589