<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_2005306
_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          'C31 H25 N1 O1 Se1 Sn1'
_chemical_formula_sum            'C31 H25 N O Se Sn'
_chemical_formula_weight         625.195
_chemical_name_systematic        ?
_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            16
_cell_length_a                   9.932(1)
_cell_length_b                   35.972(6)
_cell_length_c                   30.363(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      14.1
_cell_measurement_theta_min      9.3
_cell_volume                     10848(3)
_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  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            11506
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  0.6911
_exptl_absorpt_correction_T_min  0.4574
_exptl_absorpt_correction_type
'Gaussian integration from crystal shape (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.141
_refine_ls_hydrogen_treatment
;
For H(N) and H(N'), all coordinates refined; other H atoms riding with all
parameters refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         7182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_obs          0.0390
_refine_ls_shift/esd_max         -0.001
_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^) + (0.0200P)^2^ + 12.1800P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0786
_refine_ls_wR_factor_obs         0.0625
_reflns_number_observed          5124
_reflns_number_total             7182
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1069.cif
_cod_data_source_block           csch_3a
_cod_depositor_comments
;
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 
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_cod_original_formula_sum        'C31 H25 N1 O1 Se1 Sn1'
_cod_database_code               2005306