Structural and Photophysical Studies of Cu(NN)2+Systems in the Solid State. Emission at Last from Complexes with Simple 1,10-Phenanthroline Ligands
Corey T. Cunningham; Jeffrey J. Moore; Kurstan L. H. Cunningham; Phillip E. Fanwick; David R. McMillin; Inorganic Chemistry 39 (2000) 3638–3644; doi:10.1021/ic000082s

data_4321202
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     W. Lafayette
     IN 47907
     USA
;
_publ_contact_author_email       mcmillin@purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'David R. McMillin'
_publ_contact_author_phone       1(765)4945451
_publ_section_title
;
 Structural and Photophysical Studies of Cu(NN)2+Systems in the Solid
 State. Emission at Last from Complexes with Simple 1,10-Phenanthroline
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3638
_journal_page_last               3644
_journal_paper_doi               10.1021/ic000082s
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C60 H56 Cu F6 N4 O P'
_chemical_formula_weight         1057.65
_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_type_scat_source
'International Tables for Crystallography (Vol C) '
_cell_angle_alpha                99.5819(14)
_cell_angle_beta                 96.7263(13)
_cell_angle_gamma                97.3311(12)
_cell_formula_units_Z            2
_cell_length_a                   12.8486(4)
_cell_length_b                   13.7341(4)
_cell_length_c                   15.1678(3)
_cell_measurement_reflns_used    33837
_cell_measurement_temperature    296
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     2591.32(12)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    Xtal_GX (Hall, 1995)
    PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF92,_Beurskins,_1992)
_diffrn_ambient_temperature      296
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33837
_diffrn_reflns_theta_max         31.93
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.9112
_exptl_absorpt_correction_T_min  0.7508
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.56
_refine_ls_extinction_coef       0.24E-01
_refine_ls_extinction_method     SHELXL97_(Sheldrick_1997)
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         13753
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.074
_refine_ls_shift/su_max          0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1227P)^2^+1.3472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.190
_reflns_number_gt                7182
_reflns_number_total             13753
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic000082s_4.cif
_cod_data_source_block           '[Cu(DPTMP)2]PF6-THF'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2591.3(2)
_cod_original_formula_sum        'C60 H56 Cu1 F6 N4 O1 P1'
_cod_database_code               4321202