<i>N</i>-Butylthiophene-3-carboxamide and 2-Benzylseleno-<i>N</i>-butylthiophene-3-carboxamide at 130K
Gable, Robert W.; Laws, Melissa J.; Schiesser, Carl H.; Acta Crystallographica Section C 53 (1997) 641–644; doi:10.1107/S0108270196015788

data_2006160
_publ_section_title
;
 <i>N</i>-Butylthiophene-3-carboxamide and
 2-Benzylseleno-<i>N</i>-butylthiophene-3-carboxamide at 130K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              641
_journal_page_last               644
_journal_paper_doi               10.1107/S0108270196015788
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C9 H13 N O S'
_chemical_formula_weight         183.27
_chemical_name_systematic
;
 N-butylthiophen-3-carboxamide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7232(11)
_cell_length_b                   9.2506(13)
_cell_length_c                   10.6178(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    130.0(10)
_cell_measurement_theta_max      40.1
_cell_measurement_theta_min      26.8
_cell_volume                     955.0(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4MachS diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a (nickel filtered)'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1459
_diffrn_reflns_theta_max         74.44
_diffrn_reflns_theta_min         6.35
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.624
_exptl_absorpt_correction_T_max  0.8443
_exptl_absorpt_correction_T_min  0.3601
_exptl_absorpt_correction_type   'Gaussian Integration (Sheldrick, 1976)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.391
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       0.0029(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment
; refall, except those attached to C5, C9 and C10 were geometrically
 constrained
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1142
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_obs          .0360
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.6600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1045
_refine_ls_wR_factor_obs         .1042
_reflns_number_observed          1128
_reflns_number_total             1142
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1076.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.6600P] 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^)+(0.0676P)^2^+0.6600P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006160