Diethyl 1-(3,4-Dichlorophenyl)-5-oxo-3-(2-thienyl)-2,2-pyrrolidinedicarboxylate
Ray, Jayanta Kumar; Chakraborty, Arindam; Adhikari, Sujit Das; Chinnakali, Kandasamy; Fun, Hoong-Kun; Acta Crystallographica Section C 54 (1998) 368–370; doi:10.1107/S0108270197016715

data_2007104
_publ_section_title
;
 Diethyl
 1-(3,4-Dichlorophenyl)-5-oxo-3-(2-thienyl)-2,2-pyrrolidinedicarboxylate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              368
_journal_page_last               370
_journal_paper_doi               10.1107/S0108270197016715
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C20 H19 Cl2 N O5 S'
_chemical_formula_weight         456.32
_chemical_name_systematic
;
1-(3,4-dichloro)phenyl-4-(2-thiophenyl)-5,5-dicarbethoxy pyrrolidine-2-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                87.950(10)
_cell_angle_beta                 75.160(10)
_cell_angle_gamma                62.900(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4410(10)
_cell_length_b                   10.7720(10)
_cell_length_c                   11.0790(10)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.32
_cell_measurement_theta_min      5.39
_cell_volume                     1067.5(2)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5718
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   'empirical \y scans (Siemens, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular slab'
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_obs          .053
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.5622P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.141
_refine_ls_wR_factor_obs         .119
_reflns_number_observed          3078
_reflns_number_total             4910
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            mu1338.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.5622P] 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^)+(0.0435P)^2^+0.5622P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007104