3'-(2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-5-fluorospiro[3<i>H</i>-indole-3,2'-thiazolidine]-2(1<i>H</i>),4'-dione
Jain, Subhash C.; Sinha, Juhi; Bhagat, Sunita; Babu, B. Ravindra; Bali, Shilpika; Acta Crystallographica Section C 55 (1999) 1826–1829; doi:10.1107/S010827019900966X

data_2009109
_publ_section_title
3'-(2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-5-fluorospiro[3<i>H</i>-indole-3,2'-thiazolidine]-2(1<i>H</i>),4'-dione
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1826
_journal_page_last               1829
_journal_paper_doi               10.1107/S010827019900966X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C21 H17 F N4 O3 S'
_chemical_formula_weight         424.45
_chemical_name_systematic
;
 3'-(2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl) Spiro
(5-fluoro-3H-indol-3,2'-thiazolidine)-2,4'-(1H)-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.7440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1159(5)
_cell_length_b                   15.5291(7)
_cell_length_c                   13.3630(6)
_cell_measurement_reflns_used    7633
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.09
_cell_volume                     1963.12(16)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL/PC (Siemens, 1994b)'
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11442
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_obs          .037
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.2465P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.097
_refine_ls_wR_factor_obs         .090
_reflns_number_observed          3566
_reflns_number_total             4600
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1329.cif
_cod_data_source_block           js104
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.2465P] 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^)+(0.0503P)^2^+0.2465P] 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/n'
_cod_database_code               2009109
_cod_database_fobs_code          2009109