Copper(ii) complexes of bis(aryl-imino)acenaphthene ligands: synthesis, structure, DFT studies and evaluation in reverse ATRP of styrene.
Fliedel, Christophe; Rosa, Vitor; Santos, Carla I. M.; Gonzalez, Pablo J.; Almeida, Rui M.; Gomes, Clara S. B.; Gomes, Pedro T.; Lemos, M Amélia N D A; Aullón, Gabriel; Welter, Richard; Avilés, Teresa; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13041–; doi:10.1039/c4dt01069h

data_7031439
_publ_section_title
;
 Copper(ii) complexes of bis(aryl-imino)acenaphthene ligands: synthesis,
 structure, DFT studies and evaluation in reverse ATRP of styrene.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13041
_journal_paper_doi               10.1039/c4dt01069h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C36 H40 Cl2 Cu N2, C H2 Cl2'
_chemical_formula_sum            'C37 H42 Cl4 Cu N2'
_chemical_formula_weight         720.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7040(4)
_cell_length_b                   29.0320(10)
_cell_length_c                   11.9346(4)
_cell_measurement_reflns_used    31167
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      1.90
_cell_volume                     3911.2(6)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p 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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            31167
_diffrn_reflns_theta_full        29.02
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
 The residual electron density was assigned to half a molecule of the
 pentane solvent [85/4 = 21 e per asymmetric unit; half a molecule of 
 C5H12 would give 21e].
;
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         10407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0698
_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^)+(0.0521P)^2^+9.8952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                7406
_reflns_number_total             10407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01069h2.cif
_cod_data_source_block           cu_cl2_isopro
_cod_depositor_comments
'Adding full bibliography for 7031438--7031440.cif.'
_cod_original_cell_volume        3911.1(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7031439