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_7022224
_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            'C76 H84 B2 Cu2 F8 N10 O P4'
_chemical_formula_weight         1578.11
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.001(5)
_cell_angle_beta                 68.107(5)
_cell_angle_gamma                88.574(5)
_cell_formula_units_Z            1
_cell_length_a                   11.935(5)
_cell_length_b                   12.949(5)
_cell_length_c                   14.490(6)
_cell_measurement_reflns_used    1673
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.621
_cell_measurement_theta_min      2.343
_cell_volume                     1978.1(14)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'ORTEP 3 (Farrugia, 1997)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD AREA DETECTOR'
_diffrn_measurement_method       '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  0.2151
_diffrn_reflns_av_sigmaI/netI    0.3188
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18689
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.9222
_exptl_absorpt_correction_T_min  0.8749
_exptl_absorpt_correction_type   'EMPIRICAL SADABS'
_exptl_crystal_colour            'BROWN ORANGE'
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         6952
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.2808
_refine_ls_R_factor_gt           0.0811
_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^)+(0.0676P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.2121
_reflns_number_gt                2141
_reflns_number_total             6952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32056h.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1978.2(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022224