Copper(i) complexes of cis,cis-1,3,5-tris(mesitylideneamino)cyclohexane ligands: synthesis, structure and substrate selectivity
Cushion, Michael; Ebrahimpour, Parisa; Haddow, Mairi F.; Hallett, Andrew J.; Mansell, Stephen M.; Orpen, A. Guy; Wass, Duncan F.; Dalton Transactions  (2009) 1632–1635; doi:10.1039/b818827k

data_7000614
_publ_section_title
;
 Copper(i) complexes of
 cis,cis-1,3,5-tris(mesitylideneamino)cyclohexane ligands: synthesis,
 structure and substrate selectivity
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1632
_journal_page_last               1635
_journal_paper_doi               10.1039/b818827k
_journal_year                    2009
_chemical_formula_moiety         'C37 H45 Cu N3 O, C H2 Cl2, F6 P'
_chemical_formula_sum            'C38 H47 Cl2 Cu F6 N3 O P'
_chemical_formula_weight         841.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8606(5)
_cell_length_b                   16.2562(7)
_cell_length_c                   20.9920(9)
_cell_measurement_reflns_used    6790
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.2195
_cell_measurement_theta_min      2.3095
_cell_volume                     4047.4(3)
_computing_cell_refinement       'SMART v5.054 (Bruker-AXS, 1997-1998)'
_computing_data_collection       'SMART v5.054 (Bruker-AXS, 1997-1998)'
_computing_data_reduction
;
SAINT v7.06A (Bruker-AXS, 1997-2003) & SHELXTL v6.14 (Bruker-AXS, 2003)
;
_computing_molecular_graphics    'SHELXTL v6.14 (Bruker-AXS, 2003)'
_computing_publication_material  'SHELXTL v6.14 (Bruker-AXS, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS Platform'
_diffrn_measurement_method       '\w 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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26857
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.05'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         9277
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0595
_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^)+(0.1004P)^2^+1.6256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                6620
_reflns_number_total             9277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818827k.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7000614