<i>N</i>-Phenyl-2-(triphenylstannylseleno)benzamide and 2-Methylseleno-<i>N</i>-phenylbenzamide
Fong, M. C.; Gable, R. W.; Schiesser, C. H.; Acta Crystallographica Section C 52 (1996) 1886–1889; doi:10.1107/S0108270196000790

data_2005307
_publ_section_title
;
 <i>N</i>-Phenyl-2-(triphenylstannylseleno)benzamide and
 2-Methylseleno-<i>N</i>-phenylbenzamide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1886
_journal_page_last               1889
_journal_paper_doi               10.1107/S0108270196000790
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C14 H13 N1 O1 Se1'
_chemical_formula_sum            'C14 H13 N O Se'
_chemical_formula_weight         290.22
_chemical_name_systematic
;
 2-methylseleno-N-phenylbenzamide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.777(2)
_cell_length_b                   16.692(2)
_cell_length_c                   15.820(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      34.6
_cell_measurement_theta_min      18.8
_cell_volume                     2581.8(6)
_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      293.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 MachS'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'CuK\a (nickel filtered)'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3400
_diffrn_reflns_theta_max         74.92
_diffrn_reflns_theta_min         5.30
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.794
_exptl_absorpt_correction_T_max  0.8599
_exptl_absorpt_correction_T_min  0.3036
_exptl_absorpt_correction_type
'Gaussian integration from crystal shape (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment
;
For H(N), all coordinates refined; other H atoms riding with all
parameters refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_obs          0.0290
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0366P)^2^ + 1.0801P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0795
_refine_ls_wR_factor_obs         0.0731
_reflns_number_observed          2149
_reflns_number_total             2659
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1069.cif
_cod_data_source_block           csch_5
_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.

'_geom_contact_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

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 'none' 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 
;
_cod_original_cell_volume        2581.8(7)
_cod_original_formula_sum        'C14 H13 N1 O1 Se1'
_cod_database_code               2005307