3,4,5-Trimethoxybenzaldehyde Thiosemicarbazone Monohydrate
Kokila, M.K.; Puttaraja; Kulkarni, M.V.; Thampi, S.; Acta Crystallographica Section C 51 (1995) 330–333; doi:10.1107/S0108270193014015

data_2010447
_publ_section_title
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 3,4,5-Trimethoxybenzaldehyde Thiosemicarbazone Monohydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              330
_journal_page_last               333
_journal_paper_doi               10.1107/S0108270193014015
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C11 H15 N3 O3 S1,H2 O1'
_chemical_formula_sum            'C11 H17 N3 O4 S'
_chemical_formula_weight         287.33
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                73.29(2)
_cell_angle_beta                 70.89(2)
_cell_angle_gamma                70.49(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4280(10)
_cell_length_b                   9.6520(10)
_cell_length_c                   11.102(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     694.6(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.000(11)
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2767
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.17
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      1.359
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.85(2)
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   1.92
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     240
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.159
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          2398
_reflns_number_total             2528
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            cr1072.cif
_cod_data_source_block           cr1072_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C11 H17 N3 O4 S1'
_cod_database_code               2010447