A New Schiff Base Complex: {<i>N</i>-[3-(2-Aminoethylamino)propyl]salicylideneaminato-<i>O</i>,<i>N</i>,<i>N</i>',<i>N</i>''}bromozinc(II)
Haber, V.; Fábry, J.; Petříček, V.; Acta Crystallographica Section C 51 (1995) 884–887; doi:10.1107/S010827019401245X

data_2003477
_publ_section_title
;A New Schiff Base Complex:
 {<i>N</i>-[3-(2-Aminoethylamino)propyl]salicylideneaminato-<i>O</i>,<i>N</i>,<i>N</i>',<i>N</i>''}bromozinc(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              884
_journal_page_last               887
_journal_paper_doi               10.1107/S010827019401245X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H18 Br1 N3 O1 Zn1'
_chemical_formula_sum            'C12 H18 Br N3 O Zn'
_chemical_formula_weight         365.58
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2b'
_symmetry_space_group_name_H-M   'P b n a'
_atom_type_scat_source           'IntTabIV and Cromer & Waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   19.951(6)
_cell_length_b                   7.170(2)
_cell_length_c                   19.761(8)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    291
_cell_measurement_theta_max      15.93
_cell_measurement_theta_min      8.01
_cell_volume                     2826.8(16)
_diffrn_measurement_device       'Hilger & Watts'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Ag K\a (Pd filter)'
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6913
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   'analytical (Ibers, 1978)'
_exptl_crystal_colour            'yellow brown semi-transparent'
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      1.71
_exptl_crystal_density_method    ' flotation in bromoform/tetrachloromethane'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.65
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3535
_refine_ls_R_factor_obs          '[I>3\s(I)]=0.0486'
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + (0.01F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0777
_reflns_number_observed          2564
_reflns_number_total             3535
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1129.cif
_cod_data_source_block           mu1129a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
(0.01F~o~)^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~o~) + (0.01F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2827(2)
_cod_original_formula_sum        'C12 H18 Br1 N3 O1 Zn1'
_cod_database_code               2003477