Electrophosphorescent homo- and heteroleptic copper(I) complexes prepared from various bis-phosphine ligands.
Moudam, Omar; Kaeser, Adrien; Delavaux-Nicot, Béatrice; Duhayon, Carine; Holler, Michel; Accorsi, Gianluca; Armaroli, Nicola; Séguy, Isabelle; Navarro, Jose; Destruel, Pierre; Nierengarten, Jean-François; Chemical communications (Cambridge, England)  (2007) 3077–3079; doi:10.1039/b707398d

data_7102046
_publ_section_title
;
 Electrophosphorescent homo- and heteroleptic copper(I) complexes
 prepared from various bis-phosphine ligands.
;
_journal_issue                   29
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3077
_journal_page_last               3079
_journal_paper_doi               10.1039/b707398d
_journal_year                    2007
_chemical_formula_moiety         '(C61 H50 Cu O P4), 0.75(C H2 Cl2), (B F4)'
_chemical_formula_sum            'C61.75 H51.5 B Cl1.5 Cu F4 O P4'
_chemical_formula_weight         1137.01
_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
_audit_creation_date             07-04-16
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                80.126(11)
_cell_angle_beta                 80.686(11)
_cell_angle_gamma                89.676(12)
_cell_formula_units_Z            4
_cell_length_a                   14.6080(14)
_cell_length_b                   19.213(2)
_cell_length_c                   21.0316(17)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180
_cell_measurement_theta_max      24
_cell_measurement_theta_min      3
_cell_volume                     5737.2(10)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1996)'
_computing_data_collection       'IPDS (Stoe & Cie, 1996)'
_computing_data_reduction        'XRED (Stoe & Cie 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57446
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.041
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             2342
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.44
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1740
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         6820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.000311
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Quasi-Unit weights
W = 1.0 or 1./2F
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2368
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0789
_reflns_limit_h_max              18
_reflns_limit_h_min              -17
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                6820
_reflns_number_total             20986
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            b707398d.txt
_cod_data_source_block           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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C61.75 H51.50 B1 Cl1.50 Cu1 F4 O1 P4'
_cod_database_code               7102046