Effects of Sequential Replacement of -NH2by -OH in the Tripodal Tetraamine Tren on Its Acidity and Metal Ion Coordinating Properties
Bin Song; Jenny Reuber; Christian Ochs; F. Ekkehardt Hahn; Thomas Lügger; Chris Orvig; Inorganic Chemistry 40 (2001) 1527–1535; doi:10.1021/ic0009831

data_4319468
_publ_section_title
;
 Effects of Sequential Replacement of -NH2by -OH in the Tripodal
 Tetraamine Tren on Its Acidity and Metal Ion Coordinating Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1527
_journal_page_last               1535
_journal_paper_doi               10.1021/ic0009831
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C12 H32 B2 F8 N4 O5 Zn2'
_chemical_formula_weight         616.78
_chemical_name_systematic
; 
(\m^2^-Oxo-{[2-amino-N,N-bis(2-hydroxyethyl)-ethylamine]-zinc(II)}-
{[2-amino-N,N-bis(2-hydroxyethyl)-ethylamine]-hydroxo-zinc(II)])
bistetrafluoroborate 
;
_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                99.87(2)
_cell_angle_beta                 92.10(3)
_cell_angle_gamma                105.58(3)
_cell_formula_units_Z            2
_cell_length_a                   7.234(3)
_cell_length_b                   10.990(3)
_cell_length_c                   15.411(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8
_cell_measurement_theta_min      4
_cell_volume                     1158.3(7)
_computing_cell_refinement       'CAD4 (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1992)'
_computing_data_reduction        'REDUCE (Luegger, 1997)'
_computing_molecular_graphics    'ZORTEP, (Zsolnai, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CAD 4'
_diffrn_measurement_method       'omega 2 theta scan'
_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  1.0329
_diffrn_reflns_av_sigmaI/netI    0.1251
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4073
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        4.73
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.166
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorles
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.0018(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+0.7639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.2089
_reflns_number_gt                2352
_reflns_number_total             4072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0009831.cif
_cod_data_source_block           zn_dimer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+0.7639P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+0.7639P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319468