1-Benzyl-3-pyrazolidone hydrochloride
Yang, Q.-C.; Ni, N.; Xu, X.-J.; Tang, Y.-Q.; Acta Crystallographica Section C 50 (1994) 648–650; doi:10.1107/S0108270193009485

data_2009631
_publ_section_title
;
 1-Benzyl-3-pyrazolidone hydrochloride
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              648
_journal_page_last               650
_journal_paper_doi               10.1107/S0108270193009485
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H13 Cl N2 O'
_chemical_formula_weight         212.7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 116.84(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   17.970(4)
_cell_length_b                   7.418(2)
_cell_length_c                   17.634(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      8.5
_cell_volume                     2097.4(11)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2088
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.74
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1429
_refine_ls_R_factor_obs          0.0405
_refine_ls_shift/esd_max         0.540
_refine_ls_structure_factor_coef I
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0464
_reflns_number_observed          1429
_reflns_number_total             1861
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            li1063.cif
_cod_data_source_block           li1063_structure_1_of_!
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0002F^2^]' 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^(F) +
0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2097.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C10 H13 Cl1 N2 O1'
_cod_database_code               2009631