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_4322135
_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            'C54.63 H45.5 Cu F6 N4 O0.63 P'
_chemical_formula_weight         976.46
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.096(6)
_cell_length_b                   23.387(6)
_cell_length_c                   17.873(7)
_cell_measurement_temperature    295(2)
_cell_volume                     9505(5)
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8664
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.560
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             4034
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_obs          0.0602
_refine_ls_shift/esd_max         0.797
_refine_ls_shift/esd_mean        0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+16.3757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1753
_refine_ls_wR_factor_obs         0.1453
_reflns_number_observed          5631
_reflns_number_total             8382
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9900399_2.cif
_cod_data_source_block           j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+16.3757P] 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^)+(0.0740P)^2^+16.3757P] 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        9505.0(51)
_cod_original_formula_sum        'C54.63 H45.50 Cu F6 N4 O0.63 P'
_cod_database_code               4322135