Dual Emission Caused by Ring Inversion Isomerization of a 4-Methyl-2-pyridyl-pyrimidine Copper(I) Complex
Michihiro Nishikawa; Kuniharu Nomoto; Shoko Kume; Keiichi Inoue; Makoto Sakai; Masaaki Fujii; Hiroshi Nishihara; Journal of the American Chemical Society 132 (2010) 9579–9581; doi:10.1021/ja103718e

data_4102677
_publ_section_title
;
 Dual Emission Caused by Ring Inversion Isomerization of a
 4-Methyl-2-pyridyl-pyrimidine Copper(I) Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9579
_journal_page_last               9581
_journal_paper_doi               10.1021/ja103718e
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C47 H38 B Cl3 Cu F4 N3 O P2'
_chemical_formula_weight         979.44
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2009-08-24T17:51:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.296(5)
_cell_angle_beta                 94.822(3)
_cell_angle_gamma                107.981(6)
_cell_formula_units_Z            2
_cell_length_a                   9.661(4)
_cell_length_b                   13.796(5)
_cell_length_c                   19.080(7)
_cell_measurement_reflns_used    6323
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.1072
_cell_volume                     2385.5(16)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
        ????
;
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device
;
        Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18299
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.8748
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.904
_refine_diff_density_min         -1.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_gt           0.094
_refine_ls_shift/su_max          0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1569P)^2^+9.4427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2827
_reflns_number_gt                8139
_reflns_number_total             10336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja103718e_si_002.cif
_cod_data_source_block           auto
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4102677