Exploring potential cooperative effects in dicopper(i)-di-mesoionic carbene complexes: applications in click catalysis
Hohloch, Stephan; Suntrup, Lisa; Sarkar, Biprajit; Inorganic Chemistry Frontiers 3 (2016) 67–; doi:10.1039/C5QI00163C

data_4348987
_publ_section_title
;
 Exploring potential cooperative effects in dicopper(i)-di-mesoionic
 carbene complexes: applications in click catalysis
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              67
_journal_paper_doi               10.1039/C5QI00163C
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C24 H30 B2 F8 N6'
_chemical_formula_weight         576.16
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
;
2013-08-07 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.646(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_measurement_reflns_used    1633
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.57
_cell_volume                     1312.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega 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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9409
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             596
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_refine_diff_density_max         0.733
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2301
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1101P)^2^+1.0674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1892
_reflns_number_gt                1633
_reflns_number_total             2301
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5qi00163c2.cif
_cod_data_source_block           sar282mm
_cod_original_cell_volume        1312.8(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4348987