Spontaneous resolution, asymmetric catalysis, and fluorescence properties of δ- and λ-[cu(tzmp)]N enantiomers from in situ [2 + 3] cycloaddition synthesis.
Tang, Yun-Zhi; Xiong, Jian-Bo; Gao, Ji-Xing; Tan, Yu-Hui; Xu, Qing; Wen, He-Rui; Inorganic chemistry 54 (2015) 5462–5466; doi:10.1021/acs.inorgchem.5b00478

data_4342845
_publ_section_title
;
 Spontaneous resolution, asymmetric catalysis, and fluorescence properties
 of \d- and \l-[cu(tzmp)]N enantiomers from in situ [2 + 3] cycloaddition
 synthesis.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5462
_journal_page_last               5466
_journal_paper_doi               10.1021/acs.inorgchem.5b00478
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C7 H6 Cu N5'
_chemical_formula_weight         223.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.150(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3819(11)
_cell_length_b                   5.7198(7)
_cell_length_c                   9.3376(12)
_cell_measurement_temperature    298(2)
_cell_volume                     405.23(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5626
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    2.647
_exptl_absorpt_correction_T_max  0.6768
_exptl_absorpt_correction_T_min  0.6196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpied
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.034(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2030
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                1903
_reflns_number_total             2030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00478_si_002.cif
_cod_data_source_block           global
_cod_depositor_comments
'Adding full bibliography for 4342844--4342845.cif.'
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4342845