Simple Cu(I) Complexes with Unprecedented Excited-State Lifetimes
Douglas G. Cuttell; Shan-Ming Kuang; Phillip E. Fanwick; David R. McMillin; Richard A. Walton; Journal of the American Chemical Society 124 (2002) 6–7; doi:10.1021/ja012247h

data_4114570
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     W. Lafayette
     IN 47907
     USA
;
_publ_contact_author_email       fanwick@.xray.chem.purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
 Simple Cu(I) Complexes with Unprecedented Excited-State Lifetimes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6
_journal_page_last               7
_journal_paper_doi               10.1021/ja012247h
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C58 H55 B Cu F4 N3 O P2'
_chemical_formula_weight         1022.40
_chemical_name_systematic        ' ?'
_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                77.3452(6)
_cell_angle_beta                 71.4646(7)
_cell_angle_gamma                66.7766(6)
_cell_formula_units_Z            2
_cell_length_a                   11.6779(2)
_cell_length_b                   14.0495(2)
_cell_length_c                   17.6505(3)
_cell_measurement_reflns_used    34562
_cell_measurement_temperature    149
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2508.57(7)
_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)
    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      149
_diffrn_measured_fraction_theta_max 0.9940
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34562
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.8292
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.33
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         11410
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0661P)^2^+1.9285P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.125
_reflns_number_gt                9578
_reflns_number_total             11413
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ja012247h_3.cif
_cod_data_source_block           KSM79
_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.

'_geom_bond_publ_flag'
value 'YES' changed to 'yes' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(78 times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (114 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2508.57(10)
_cod_original_formula_sum        'C58 H55 B1 Cu1 F4 N3 O1 P2'
_cod_database_code               4114570