Heteroleptic Copper(I) Complexes Prepared from Phenanthroline and Bis-Phosphine Ligands
Adrien Kaeser; Meera Mohankumar; John Mohanraj; Filippo Monti; Michel Holler; Juan-José Cid; Omar Moudam; Iwona Nierengarten; Lydia Karmazin-Brelot; Carine Duhayon; Béatrice Delavaux-Nicot; Nicola Armaroli; Jean-François Nierengarten; Inorganic Chemistry 52 (2013) 12140–12151; doi:10.1021/ic4020042

data_4336478
_publ_contact_author_address
; 
Laboratoire de Chimie des Mat\'eriaux Mol\'eculaires, 
Universit\'e de Strasbourg et CNRS (UMR 7509), 
25 rue Becquerel, 67087 Strasbourg Cedex 2, France
;
_publ_contact_author_email       nierengarten@unistra.fr
_publ_contact_author_name        'Jean-Francois Nierengarten'
_publ_contact_author_phone       '+33 (0)3 68 85 27 63'
_publ_section_title
;
 Heteroleptic Copper(I) Complexes Prepared from Phenanthroline and
 Bis-Phosphine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12140
_journal_page_last               12151
_journal_paper_doi               10.1021/ic4020042
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C98 H76 Cu2 N4 P4, 2(B F4), C H2 Cl2'
_chemical_formula_sum            'C99 H78 B2 Cl2 Cu2 F8 N4 P4'
_chemical_formula_weight         1819.13
_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                 106.8340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.85690(10)
_cell_length_b                   26.6640(2)
_cell_length_c                   25.5647(2)
_cell_measurement_reflns_used    192501
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.407
_cell_volume                     9693.33(13)
_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, 2008)'
_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       'phi and omega 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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            151203
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.84015
_exptl_absorpt_correction_T_min  0.69776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       prism
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
 The residual electron density was assigned to four molecules of the
 dichloromethane solvent [677/4 = 169 e per asymmetric unit; four molecules
 of CH2Cl2 would give 168e].
;
_refine_diff_density_max         2.444
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1060
_refine_ls_number_reflns         22231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0601
_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^)+(0.1125P)^2^+4.0414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1830
_reflns_number_gt                16541
_reflns_number_total             22231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic4020042_si_005.cif
_cod_data_source_block           nieren20
_cod_original_cell_volume        9693.33(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4336478