<i>N</i>-Benzylformamide at 150K
Michta, Anna; Nowak, Maria; Kusz, Joachim; Acta Crystallographica Section C 64 (2008) o633–o636; doi:10.1107/S0108270108037578

data_2016875
_publ_section_title
;
 <i>N</i>-Benzylformamide at 150K
;
_journal_coeditor_code           SK3271
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o633
_journal_page_last               o636
_journal_paper_doi               10.1107/S0108270108037578
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H9 N O'
_chemical_formula_moiety         'C8 H9 N O'
_chemical_formula_sum            'C8 H9 N O'
_chemical_formula_weight         135.16
_chemical_name_systematic
;
<i>N</i>-Benzylformamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   4.7069(9)
_cell_length_b                   16.036(3)
_cell_length_c                   19.104(4)
_cell_measurement_reflns_used    5171
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.4710
_cell_measurement_theta_min      2.4780
_cell_volume                     1441.7(5)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
'Platon (Spek, 2003) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type
'Oxford Diffraction KM-4 diffractometer with Sapphire3 CCD detector'
_diffrn_measurement_method       omega-scan
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16700
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.55
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         16.0328
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.511
_refine_ls_extinction_coef       0.592(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         5660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0677P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                3204
_reflns_number_total             5660
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3271.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016875
_cod_database_fobs_code          2016875