Methyl group conformation-determining intermolecular C–H···O hydrogen bonds: structure of <i>N</i>-methyl-2-pyrrolidone
Müller, G.; Lutz, M.; Harder, S.; Acta Crystallographica Section B 52 (1996) 1014–1022; doi:10.1107/S0108768196008300

data_2101650
_publ_section_title
;
 Methyl group conformation-determining intermolecular
 C--H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds: structure of
 <i>N</i>-methyl-2-pyrrolidone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1014
_journal_page_last               1022
_journal_paper_doi               10.1107/S0108768196008300
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C5 H9 N O'
_chemical_formula_weight         99.134
_chemical_melting_point          'see text'
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.03(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.221(3)
_cell_length_b                   12.076(2)
_cell_length_c                   7.529(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      14.0
_cell_volume                     527.9(4)
_computing_cell_refinement       'CAD4 (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976)
SCHAKAL92 (Keller, 1992)
;
_computing_publication_material
;
SHELXL-93 (Sheldrick, 1993)
PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      168(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 4-circle'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            '3721, of which 107 were rejected'
_diffrn_reflns_theta_max         27.32
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   'Empirical, nine \y scans'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'see text'
_exptl_crystal_F_000             216
_exptl_crystal_size_max          'see text'
_exptl_crystal_size_mid          'see text'
_exptl_crystal_size_min          'see text'
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.0681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1236
_refine_ls_wR_factor_obs         0.1146
_reflns_number_observed          980
_reflns_number_total             1190
_reflns_observed_criterion       F^2^>2sigma(F^2^)
_cod_data_source_file            se0197.cif
_cod_data_source_block           k130
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.0681P] 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^)+(0.0684P)^2^+0.0681P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2101650