Phosphine oxide functionalised with two bipyridine subunits: a novel ligand for the engineering of sterically hindered complexes
Douce, Laurent; Charbonnière, Loïc; Cesario, Michèle; Ziessel, Raymond; New Journal of Chemistry 25 (2001) 1024–; doi:10.1039/b102520c

data_7051139
_publ_section_title
;
 Phosphine oxide functionalised with two bipyridine subunits: a novel
 ligand for the engineering of sterically hindered complexes
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1024
_journal_paper_doi               10.1039/b102520c
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         'C30 H27 Cu N4 O P, B F4'
_chemical_formula_sum            'C30 H27 B Cu F4 N4 O P'
_chemical_formula_weight         640.88
_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
_cell_angle_alpha                114.78(2)
_cell_angle_beta                 80.67(3)
_cell_angle_gamma                98.49(3)
_cell_formula_units_Z            2
_cell_length_a                   7.430(3)
_cell_length_b                   14.002(5)
_cell_length_c                   15.206(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1411.7(10)
_computing_cell_refinement
;
DENZO  (Otwinovski & Minor,1997) COLLECT (Hooft,1998)
;
_computing_data_collection       'Nonius Kappa-CCD Software'
_computing_data_reduction        'HKL package   (Otwinovski & Minor,1997)'
_computing_molecular_graphics    'R3M (Riche,1983), ORTEP (Johson,1965)'
_computing_publication_material  'SHELXL-93  (Sheldrick,1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius kappaCCD diffractometer'
_diffrn_measurement_method       'phi scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18102
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4975
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/esd_mean        0.002
_refine_ls_shift/su_max          -0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1126P)^2^+0.2676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1953
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                3244
_reflns_number_total             4975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102520c.txt
_cod_data_source_block           Copper(I)_complex
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1126P)^2^+0.2676P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1126P)^2^+0.2676P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1411.7(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051139