Homochiral Zinc(II) Coordination Compounds Based on In-Situ-Generated Chiral Amino Acid-Tetrazole Ligands: Circular Dichroism, Excitation Light-Induced Tunable Photoluminescence, and Energetic Performance
Shuai-Hua Wang; Fa-Kun Zheng; Ming-Jian Zhang; Zhi-Fa Liu; Jun Chen; Yu Xiao; A-Qing Wu; Guo-Cong Guo; Jin-Shun Huang; Inorganic Chemistry 52 (2013) 10096–10104; doi:10.1021/ic401409b

data_4335895
_publ_contact_author_address
;
State Key Laboratory of Structural Chemistry,
Fujian Institute on the Structure of Matter,
Chinese Academy of Sciences,
Fuzhou, Fujian 350002, P. R. China 
;
_publ_contact_author_email       zfk@fjirsm.ac.cn
_publ_contact_author_fax         '+86 591 8371 4946'
_publ_contact_author_name        'Professor Dr. Fa-Kun Zheng'
_publ_contact_author_phone       '+86 591 8370 4827'
_publ_section_title
;
 Homochiral Zinc(II) Coordination Compounds Based on In-Situ-Generated
 Chiral Amino Acid-Tetrazole Ligands: Circular Dichroism, Excitation
 Light-Induced Tunable Photoluminescence, and Energetic Performance
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10096
_journal_page_last               10104
_journal_paper_doi               10.1021/ic401409b
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '[Zn(R-tzep)(H2O)2].H2O'
_chemical_formula_sum            'C8 H17 N5 O5 Zn'
_chemical_formula_weight         328.64
_chemical_name_common            '[Zn(R-tzep)(H2O)2].H2O'
_chemical_name_systematic        '[Zn(R-tzep)(H2O)2].H2O'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 90.668(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.911(2)
_cell_length_b                   7.7031(6)
_cell_length_c                   7.3610(7)
_cell_measurement_reflns_used    2004
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4584
_cell_measurement_theta_min      2.7674
_cell_volume                     1299.0(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4846
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       Block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
'Flack H D (1983), 1079 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.047(10)
_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     190
_refine_ls_number_reflns         2359
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0110P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                2182
_reflns_number_total             2359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401409b_si_002_4.cif
_cod_data_source_block           2b
_cod_database_code               4335895