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_7015197
_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_sum            'C17 H17 F3 N4 O4 S'
_chemical_formula_weight         430.41
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.35(3)
_cell_angle_beta                 83.59(3)
_cell_angle_gamma                88.29(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2409(18)
_cell_length_b                   9.5985(19)
_cell_length_c                   10.721(2)
_cell_measurement_temperature    193(2)
_cell_volume                     914.3(3)
_computing_cell_refinement       'STOE IPDS Software (1997)'
_computing_data_collection       'STOE IPDS Software (1997)'
_computing_data_reduction        'STOE IPDS Software (1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'STOE IPDS'
_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8133
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+0.4652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                3416
_reflns_number_total             3970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01339k.txt
_cod_data_source_block           shin217s
_cod_original_cell_volume        914.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015197