Bis(thiourea-κ<i>S</i>)bis(trichloroacetato-κ<i>O</i>)zinc(II) monohydrate
Potočňák, I.; Dunaj-Jurčo, M.; Petříček, V.; Černák, J.; Acta Crystallographica Section C 50 (1994) 1902–1904; doi:10.1107/S0108270194004063

data_2010304
_publ_section_title
;
 Bis(thiourea-\k<i>S</i>)bis(trichloroacetato-\k<i>O</i>)zinc(II)
 monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1902
_journal_page_last               1904
_journal_paper_doi               10.1107/S0108270194004063
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C6 H10 Cl6 N4 O5 S2 Zn1'
_chemical_formula_sum            'C6 H10 Cl6 N4 O5 S2 Zn'
_chemical_formula_weight         560.39
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 102.91(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.972(2)
_cell_length_b                   23.103(11)
_cell_length_c                   14.400(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.09
_cell_measurement_theta_min      6.89
_cell_volume                     1936.6(13)
_diffrn_measurement_device       'Hilger & Watts'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56090
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7245
_diffrn_reflns_theta_max         20.0
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count XX
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   8.335
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2424
_refine_ls_R_factor_obs          0.0572
_refine_ls_shift/esd_max         '0.1 (0.3 for water O atom)'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4.184/[\s^2^(F) + 0.00F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0564
_reflns_number_observed          2429
_reflns_number_total             3678
_reflns_observed_criterion       I~o~>3\s(I~o~)
_cod_data_source_file            ka1068.cif
_cod_data_source_block           ka1068a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4.184/[\s^2^(F) + 0.00F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 4.184/[\s^2^(F) +
0.00F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1937.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 H10 Cl6 N4 O5 S2 Zn1'
_cod_database_code               2010304