2-Cyano-<i>N</i>,<i>N</i>-dimethylacetamide
Liu, Shan; Zhu, Hong-Jun; Yu, Guo-Quan; Du, Gang; Lv, Liang-Zhong; Acta Crystallographica Section E 68 (2012) o457–; doi:10.1107/S1600536812000748

data_2233569
_publ_section_title
;
 2-Cyano-<i>N</i>,<i>N</i>-dimethylacetamide
;
_journal_coeditor_code           LX2222
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o457
_journal_paper_doi               10.1107/S1600536812000748
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C5 H8 N2 O'
_chemical_formula_moiety         'C5 H8 N2 O'
_chemical_formula_sum            'C5 H8 N2 O'
_chemical_formula_weight         112.13
_chemical_name_systematic
;
2-Cyano-<i>N</i>,<i>N</i>-dimethylacetamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.1690(8)
_cell_length_b                   9.3940(19)
_cell_length_c                   15.880(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     621.2(2)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        1
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_diffrn_standards_interval_time  120
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_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_correction_T_min  0.9745
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1129
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0680
_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^)+(0.09P)^2^+0.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             1129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2222.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233569
_cod_database_fobs_code          2233569