Stabilisation of a very short Cu‒F bond within the protected cavity of a copper(ii) compound from a tris(2-aminoethyl)amine derivative
Almesåker, Ann; Gamez, Patrick; Reedijk, Jan; Scott, Janet L.; Spiccia, Leone; Teat, Simon J.; Dalton Transactions  (2009) 4077–4080; doi:10.1039/b902907a

data_7001353
_publ_section_title
;
 Stabilisation of a very short Cu--F bond within the protected cavity
 of a copper(ii) compound from a tris(2-aminoethyl)amine derivative
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              4077
_journal_page_last               4080
_journal_paper_doi               10.1039/b902907a
_journal_year                    2009
_chemical_formula_sum            'C49 H53 B Cu F5 N7 O7'
_chemical_formula_weight         1021.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.741(2)
_cell_angle_beta                 92.388(2)
_cell_angle_gamma                104.621(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2815(8)
_cell_length_b                   14.9581(14)
_cell_length_c                   17.4574(16)
_cell_measurement_reflns_used    6736
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.51
_cell_volume                     2327.8(4)
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'SIR97 through WinGX'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34376
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         33.67
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 Bruker AXS, Madison, WI, US'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         13933
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0763P)^2^+0.5471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                10521
_reflns_number_total             13933
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b902907a.txt
_cod_data_source_block           CuF_complex
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001353