Effects of Sterics and Electronic Delocalization on the Photophysical, Structural, and Electrochemical Properties of 2,9-Disubstituted 1,10-Phenanthroline Copper(I) Complexes
Mark T. Miller; Peter K. Gantzel; Timothy B. Karpishin; Inorganic Chemistry 38 (1999) 3414–3422; doi:10.1021/ic9900399

data_4322136
_publ_section_title
;
 Effects of Sterics and Electronic Delocalization on the Photophysical,
 Structural, and Electrochemical Properties of 2,9-Disubstituted
 1,10-Phenanthroline Copper(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3414
_journal_page_last               3422
_journal_paper_doi               10.1021/ic9900399
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C56 H32 Cu F6 N4 P'
_chemical_formula_weight         969.37
_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                87.23(4)
_cell_angle_beta                 66.48(3)
_cell_angle_gamma                61.84(4)
_cell_formula_units_Z            2
_cell_length_a                   13.327(7)
_cell_length_b                   14.114(7)
_cell_length_c                   15.175(5)
_cell_measurement_temperature    295(2)
_cell_volume                     2273(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6262
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.584
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             988
_exptl_crystal_size_max          1.30
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.041
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         5950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_obs          0.0547
_refine_ls_shift/esd_max         0.056
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0963P)^2^+1.4867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1599
_refine_ls_wR_factor_obs         0.1445
_reflns_number_observed          4851
_reflns_number_total             5952
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9900399_3.cif
_cod_data_source_block           e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0963P)^2^+1.4867P] 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^)+(0.0963P)^2^+1.4867P] 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        2272.6(18)
_cod_database_code               4322136