Synthesis, characterization and thermochemical properties of N-acyl-Nâ€²,Nâ€²-diethylthioureas
Ribeiro da Silva, Manuel A. V.; Ribeiro da Silva, Maria D. M. C.; da Silva, LuÃ­s C. M.; Dietze, Frank; Hoyer, Eberhard; Beyer, Lothar; SchrÃ¶der, Bernd; Damas, Ana M.; Liebman, Joel F.; Journal of the Chemical Society, Perkin Transactions 2  (2001) 2174–; doi:10.1039/b104709b

data_7213495
_publ_section_title
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 Synthesis, characterization and thermochemical properties of
 N-acyl-N\^a&#x20AC;&#x00B2;,N\^a&#x20AC;&#x00B2;-diethylthioureas
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_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2174
_journal_paper_doi               10.1039/b104709b
_journal_year                    2001
_chemical_formula_sum            'C10 H20 N2 O S'
_chemical_formula_weight         216.34
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 124.59(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.402(8)
_cell_length_b                   9.568(4)
_cell_length_c                   13.150(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1284.6(15)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12055
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         5.17
_exptl_absorpt_coefficient_mu    0.228
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             472
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_obs          0.0460
_refine_ls_shift/esd_max         0.159
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.3090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1380
_refine_ls_wR_factor_obs         0.1229
_reflns_number_observed          2369
_reflns_number_total             2924
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b104709bsup1.cif
_cod_data_source_block           b2dpub
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.3090P] 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^)+(0.0665P)^2^+0.3090P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1284.6(11)
_cod_database_code               7213495