A Tetrahedral Zinc(II) Complex of Tris(2-pyridylethyl)amine
Xiaodong Xu; Craig S. Allen; Chang-lin Chuang; James W. Canary; Acta Crystallographica Section C 54 (1998) 600–601; doi:10.1107/S0108270197017733

data_2007228
_publ_section_title
;
 A Tetrahedral Zinc(II) Complex of Tris(2-pyridylethyl)amine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              600
_journal_page_last               601
_journal_paper_doi               10.1107/S0108270197017733
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Zn (C21 H24 N4 )] (Cl O4)2'
_chemical_formula_moiety         '[Zn (C21 H24 N4 )] 2+ , 2Cl O4 1-'
_chemical_formula_sum            'C21 H24 Cl2 N4 O8 Zn'
_chemical_formula_weight         596.72
_chemical_melting_point          .297E-297
_chemical_name_common            'zinc(II)tepa bisperchlorate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.398(3)
_cell_length_b                   13.988(3)
_cell_length_c                   13.674(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.47
_cell_measurement_theta_min      16.72
_cell_volume                     2483.9(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-6R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4001
_diffrn_reflns_theta_max         59.49
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 500
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.88
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.142
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_obs          .059
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0646P)^2^+7.3791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.184
_refine_ls_wR_factor_obs         .1505
_reflns_number_observed          2850
_reflns_number_total             3819
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1069.cif
_cod_data_source_block           acta01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0646P)^2^+7.3791P] 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^)+(0.0646P)^2^+7.3791P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2483.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007228
_cod_database_fobs_code          2007228