New Heteroleptic Bis-Phenanthroline Copper(I) Complexes with Dipyridophenazine or Imidazole Fused Phenanthroline Ligands: Spectral, Electrochemical, and Quantum Chemical Studies
Yann Pellegrin; Martina Sandroni; Errol Blart; Aurélien Planchat; Michel Evain; Narayan C. Bera; Megumi Kayanuma; Michel Sliwa; Mateusz Rebarz; Olivier Poizat; Chantal Daniel; Fabrice Odobel; Inorganic Chemistry 50 (2011) 11309–11322; doi:10.1021/ic2006343

data_4326816
_publ_contact_author_address
;  Universit\'e de Nantes, CNRS, Laboratoire CEISAM-UMR 6230
  Facult\'e des Sciences et des Techniques
  2 rue de la Houssini\`ere
  BP 92208
  44322 NANTES CEDEX 3
  FRANCE
;
_publ_contact_author_email       fabrice.odobel@univ-nantes.fr
_publ_contact_author_name        'Dr. Fabrice Odobel'
_publ_section_title
;
 New Heteroleptic Bis-Phenanthroline Copper(I) Complexes with
 Dipyridophenazine or Imidazole Fused Phenanthroline Ligands: Spectral,
 Electrochemical, and Quantum Chemical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11309
_journal_page_last               11322
_journal_paper_doi               10.1021/ic2006343
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C56 H53 Br Cu N6, F6 P, 0.63(C H3 Cl)'
_chemical_formula_structural     'C56 H53 Br Cu N6, P F6, (ClCH3)0.629'
_chemical_formula_sum            'C56.629 H54.812 Br Cl0.629 Cu F6 N6 P'
_chemical_formula_weight         1130.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'Jana2006 Version : 23/10/2010'
_cell_angle_alpha                73.945(6)
_cell_angle_beta                 83.606(6)
_cell_angle_gamma                85.364(7)
_cell_formula_units_Z            2
_cell_length_a                   13.6027(6)
_cell_length_b                   14.2161(14)
_cell_length_c                   15.4400(5)
_cell_measurement_temperature    100
_cell_volume                     2847.5(3)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            82229
_diffrn_reflns_theta_full        28.1
_diffrn_reflns_theta_max         28.1
_diffrn_reflns_theta_min         6.4
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
' Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3177
_exptl_crystal_description       block
_exptl_crystal_F_000             1161
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.17
_refine_diff_density_min         -4.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.70
_refine_ls_goodness_of_fit_ref   3.25
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    239
_refine_ls_number_parameters     674
_refine_ls_number_reflns         13612
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.1124
_refine_ls_shift/su_max          0.0096
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.001936I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2534
_refine_ls_wR_factor_ref         0.2675
_reflns_number_gt                9579
_reflns_number_total             13612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic2006343_si_002.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C56.629 H54.812 Br1 Cl0.629 Cu1 F6 N6 P1'
_cod_database_code               4326816
_cod_database_fobs_code          4326816