Two novel zinc(II) complexes of <i>N</i>'-[1-(2-pyridyl)ethylidene]morpholine-4-carbothiohydrazide
Noriko Chikaraishi Kasuga; Yayoi Hara; Chisa Koumo; Kiyoshi Sekino; Kenji Nomiya; Acta Crystallographica Section C 55 (1999) 1264–1267; doi:10.1107/S0108270199004199

data_2008812
_publ_section_title
;
 Two novel zinc(II) complexes of
 <i>N</i>'-[1-(2-pyridyl)ethylidene]morpholine-4-carbothiohydrazide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1264
_journal_page_last               1267
_journal_paper_doi               10.1107/S0108270199004199
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     'C14 H18 N4 O3 S Zn'
_chemical_formula_iupac          '[Zn (C12 H15 N4 O S) (C2 H3 O2)]'
_chemical_formula_moiety         'C14 H18 N4 O3 S Zn'
_chemical_formula_structural     catena-poly[Zn^II^(L)-\m-(OAc-O,O')]~n~
_chemical_formula_sum            'C14 H18 N4 O3 S Zn'
_chemical_formula_weight         387.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 92.913(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.093(2)
_cell_length_b                   8.8360(10)
_cell_length_c                   14.7240(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(5)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.6
_cell_volume                     1701.2(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
;
TEXSAN, DIRDIF (Beurskens et al., 1992), DIRDIF94 (Beurskens et al., 1994)
and SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6647
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        2.29
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             800.00
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.66
_refine_ls_extinction_coef       0.0065(9)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.2681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.109
_refine_ls_wR_factor_obs         0.095
_reflns_number_observed          2762
_reflns_number_total             3989
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            oa1085.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.2681P] 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^)+(0.0610P)^2^+0.2681P] 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        1701.4(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008812