Monomeric (dipropionato-<i>O</i>)(dithiourea-<i>S</i>)zinc(II)
Smolander, K.; Ahlgrèn, M.; Melník, M.; Skorsepa, J.; Györyovà, K.; Acta Crystallographica Section C 50 (1994) 1900–1902; doi:10.1107/S0108270194004397

data_2010233
_publ_section_title
;
 Monomeric (dipropionato-<i>O</i>)(dithiourea-<i>S</i>)zinc(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1900
_journal_page_last               1902
_journal_paper_doi               10.1107/S0108270194004397
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H18 N4 O4 S2 Zn1'
_chemical_formula_sum            'C8 H18 N4 O4 S2 Zn'
_chemical_formula_weight         363.8
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            18
_cell_length_a                   25.058(4)
_cell_length_b                   25.058(4)
_cell_length_c                   13.585(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     7387(2)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11365
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.95
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3031
_refine_ls_R_factor_obs          0.0292
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.005(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0343
_reflns_number_observed          3031
_reflns_number_total             3784
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ab1149.cif
_cod_data_source_block           ab1149a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.005(F)^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) +
0.005(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'C8 H18 N4 O4 S2 Zn1'
_cod_database_code               2010233