Demonstration of remote steric differentiation of cis/trans alkene coordination in copper(I) complexes of aryl-substituted bis(2-pyridyl)amine.
Allen, John J.; Barron, Andrew R.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1189–1194; doi:10.1039/c0dt01301c

data_7014939
_publ_section_title
;
 Demonstration of remote steric differentiation of cis/trans alkene
 coordination in copper(I) complexes of aryl-substituted
 bis(2-pyridyl)amine.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1189
_journal_page_last               1194
_journal_paper_doi               10.1039/c0dt01301c
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C27 H35 Cu N3, B F4'
_chemical_formula_sum            'C27 H35 B Cu F4 N3'
_chemical_formula_weight         551.93
_chemical_melting_point          397
_chemical_properties_physical    air-sensitive
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.943(2)
_cell_length_b                   21.275(4)
_cell_length_c                   13.874(3)
_cell_measurement_reflns_used    3059
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.80
_cell_measurement_theta_min      2.34
_cell_volume                     2803.8(11)
_computing_cell_refinement       'SMART v5.630 (Bruker-AXS 2003)'
_computing_data_collection       'SMART v5.630 (Bruker-AXS 2003)'
_computing_data_reduction        'Bruker SAINT+ v6.45 (Bruker-AXS 2003)'
_computing_molecular_graphics    'SHELXTL v6.14'
_computing_publication_material  'SHELXTL v6.14'
_computing_structure_refinement  'SHELXTL v6.14'
_computing_structure_solution    'SHELXTL v6.14 (Sheldrick, 2000)'
_diffrn_ambient_pressure         101.33
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       '\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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            68486
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         1.54
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART CCD'
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_recrystallization_method
'cooled soln in MeOH to 261 K for several days'
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
_refine_diff_density_max         2.449
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         13982
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.1712
_refine_ls_R_factor_gt           0.0937
_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^)+(0.0926P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2350
_reflns_number_gt                6381
_reflns_number_total             13982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01301C.TXT
_cod_data_source_block           mdpat3o
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7014939