[{Cu(IPr)}2(mu-OH)][BF4]: synthesis and halide-free CuAAC catalysis
Houssein Ibrahim; Regis Guillot; Federico Cisnetti; Arnaud Gautier; Chem.Commun. 50 (2014) 7154–; doi:10.1039/C4CC03346A

data_7114617
_publ_section_title
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 [{Cu(IPr)}2(mu-OH)][BF4]: synthesis and halide-free CuAAC catalysis
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_journal_name_full               Chem.Commun.
_journal_page_first              7154
_journal_paper_doi               10.1039/C4CC03346A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C54 H73 Cu2 N4 O, B F4'
_chemical_formula_sum            'C54 H73 B Cu2 F4 N4 O'
_chemical_formula_weight         1008.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.125(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5133(6)
_cell_length_b                   27.0087(15)
_cell_length_c                   18.8062(10)
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      34.58
_cell_measurement_theta_min      2.17
_cell_volume                     5332.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            93365
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.07
_diffrn_reflns_theta_min         1.32
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.8417
_exptl_absorpt_correction_T_min  0.8168
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         23118
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0591P)^2^+1.5163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                16438
_reflns_number_total             23121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03346a2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C54 H73 B Cu2 F4 N4 O '
_cod_database_code               7114617