Racemic chloro[tris(2-aminoethyl)amine]zinc(II) chloride trihydrate, [ZnCl(C~6~H~18~N~4~)]Cl.3H~2~O
Marzotto, A.; Clemente, D.A.; Valle, G.; Acta Crystallographica Section C 50 (1994) 1451–1456; doi:10.1107/S0108270193012739

data_2010056
_publ_section_title
;
 Racemic chloro[tris(2-aminoethyl)amine]zinc(II) chloride trihydrate,
 [ZnCl(C~6~H~18~N~4~)]Cl.3H~2~O
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1451
_journal_page_last               1456
_journal_paper_doi               10.1107/S0108270193012739
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[Zn Cl (C6 H18 N4 )]  Cl , 3H2 O'
_chemical_formula_sum            'C6 H24 Cl2 N4 O3 Zn'
_chemical_formula_weight         336.56
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 96.80(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.556(3)
_cell_length_b                   7.682(2)
_cell_length_c                   12.384(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.2
_cell_measurement_theta_min      8.9
_cell_volume                     1469.5(5)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  .146
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3686
_diffrn_reflns_theta_max         28.005
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.078
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.8
_refine_diff_density_min         -0.8
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.697
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3042
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.30
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.006960F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          3042
_reflns_number_total             3538
_reflns_observed_criterion       F~o~>7\s(F~o~)
_cod_data_source_file            na1043.cif
_cod_data_source_block           na1043_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.006960F^2^]' 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^(F)+0.006960F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C6 H24 Cl2 N4 O3 Zn1'
_cod_database_code               2010056