New tetrazole-based Cu(I) homo- and heteroleptic complexes with various P^P ligands: synthesis, characterization, redox and photophysical properties.
Femoni, Cristina; Muzzioli, Sara; Palazzi, Antonio; Stagni, Stefano; Zacchini, Stefano; Monti, Filippo; Accorsi, Gianluca; Bolognesi, Margherita; Armaroli, Nicola; Massi, Massimiliano; Valenti, Giovanni; Marcaccio, Massimo; Dalton transactions (Cambridge, England : 2003) 42 (2013) 997–1010; doi:10.1039/c2dt32056h

data_7022225
_publ_section_title
;
 New tetrazole-based Cu(I) homo- and heteroleptic complexes with various
 P^P ligands: synthesis, characterization, redox and photophysical
 properties.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              997
_journal_page_last               1010
_journal_paper_doi               10.1039/c2dt32056h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C70 H70 B2 Cu2 F8 N10 P4'
_chemical_formula_weight         1475.94
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.2160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.896(3)
_cell_length_b                   13.8035(10)
_cell_length_c                   24.5456(17)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      23.286
_cell_measurement_theta_min      2.2305
_cell_volume                     14346.2(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            78301
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.9153
_exptl_absorpt_correction_T_min  0.8582
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Data were corrected for Lorentz polarization and absorption
effects (empirical absorption correction SADABS).
R(int) = 0.1028 (selected reflections only, before parameter refinement)
R(int) = 0.0315 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6080
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         15663
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+57.9294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                9265
_reflns_number_total             15663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32056h.txt
_cod_data_source_block           c2c
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7022225