Syntheses, emission properties and intramolecular ligand exchange of zinc complexes with ligands belonging to the tmpa family.
Beitat, Alexander; Foxon, Simon P.; Brombach, Christoph-Cornelius; Hausmann, Heike; Heinemann, Frank W.; Hampel, Frank; Monkowius, Uwe; Hirtenlehner, Christa; Knör, Günther; Schindler, Siegfried; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5090–5101; doi:10.1039/c0dt01339k

data_7015195
_publ_section_title
;
 Syntheses, emission properties and intramolecular ligand exchange of
 zinc complexes with ligands belonging to the tmpa family.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5090
_journal_page_last               5101
_journal_paper_doi               10.1039/c0dt01339k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C19 H18 F6 N4 O7 S2 Zn'
_chemical_formula_sum            'C19 H18 F6 N4 O7 S2 Zn'
_chemical_formula_weight         657.86
_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_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.8780(10)
_cell_angle_beta                 94.965(2)
_cell_angle_gamma                108.3410(10)
_cell_formula_units_Z            2
_cell_length_a                   9.49410(10)
_cell_length_b                   10.8919(2)
_cell_length_c                   12.8792(2)
_cell_measurement_reflns_used    154
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     1226.14(3)
_computing_cell_refinement       'EVALCCD (Bruker-Nonius, 2001)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2001)'
_computing_data_reduction        'EVALCCD (Bruker-Nonius, 2001)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
\f- and \w-rotations with 2.0\% and 20 sec per frame
;
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33004
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0471P)^2^+0.3075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                5824
_reflns_number_total             7118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01339k.txt
_cod_data_source_block           sf0201
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015195