<i>N</i>'-[Bis(methylthio)methylene]cyanoacetohydrazide
Pomes Hernandez, R.; Gómez González, A.; Rosado Pérez, A.; Nápoles Frías, B. M.; Toscano, R. A.; Quincoces Suárez, J.; Acta Crystallographica Section C 52 (1996) 2941–2942; doi:10.1107/S0108270196007147

data_2005598
_publ_section_title
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 <i>N</i>'-[Bis(methylthio)methylene]cyanoacetohydrazide
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2941
_journal_page_last               2942
_journal_paper_doi               10.1107/S0108270196007147
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C6 H9 N3 O S2'
_chemical_formula_weight         203.28
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.634(1)
_cell_length_b                   13.069(4)
_cell_length_c                   15.832(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      14
_cell_volume                     958.8(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Nicolet R3'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            737
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.72
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_number_parameters     113
_refine_ls_number_reflns         680
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.077
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0012F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          680
_reflns_number_total             737
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            cf1085.cif
_cod_data_source_block           cf1085a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0012F^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)+0.0012F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2005598