<i>N</i>-(2-Chloro-6-methylphenyl)-6-methyl-3-pyridinecarboxamide hydrate: an anticonvulsant drug exhibiting solid-state rotational disorder
Palmer, R. A.; Puddle, N.; Lisgarten, J. N.; Acta Crystallographica Section C 49 (1993) 1777–1779; doi:10.1107/S0108270193002768

data_2001304
_publ_section_title
;
 <i>N</i>-(2-Chloro-6-methylphenyl)-6-methyl-3-pyridinecarboxamide
 hydrate: an anticonvulsant drug exhibiting solid-state rotational
 disorder
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1777
_journal_page_last               1779
_journal_paper_doi               10.1107/S0108270193002768
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H15 Cl N2 O2'
_chemical_formula_weight         278.7
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.88(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.647(6)
_cell_length_b                   8.2770(10)
_cell_length_c                   13.551(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1411.0(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5968
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <10
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    21.61
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_description       Needles
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.225
_refine_ls_number_parameters     216
_refine_ls_number_reflns         1927
_refine_ls_R_factor_obs          0.0480
_refine_ls_shift/esd_max         0.678
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 21.4948/[\s^2^(F) + 0.000202(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0501
_reflns_number_observed          1927
_reflns_number_total             2772
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1044.cif
_cod_data_source_block           li1044_structure_1_of_1
_cod_depositor_comments
;
 Adding the '-x,y+1/2,-z+1/2' symmetry operation that is required by the space
 group 'P 1 21/c 1' to the symmetry operation list.

 Antanas Vaitkus,
 2017-08-31

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 21.4948/[\s^2^(F) +
0.000202(F)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 21.4948/[\s^2^(F) + 0.000202(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

  Marking disordered Cl and C atoms as per original publication,
  stating that phenyl ring of the molecule exhibits rotational disorder.

  Andrius Merkys
  2016-09-19
;
_cod_original_cell_volume        1411.0
_cod_original_formula_sum        'C14 H15 Cl1 N2 O2'
_cod_database_code               2001304