2-(Isopropoxy)-4,12-diphenyl-4-(trifluoromethyl)-1,13-dithia-3,11-diazadispiro[4.0.4.3]trideca-2,11-diene
Linden, Anthony; Bojkova, Nina; Heimgartner, Heinz; Acta Crystallographica Section C 54 (1998) 373–376; doi:10.1107/S010827019701648X

data_2007052
_publ_section_title
2-(Isopropoxy)-4,12-diphenyl-4-(trifluoromethyl)-1,13-dithia-3,11-diazadispiro[4.0.4.3]trideca-2,11-diene
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              373
_journal_page_last               376
_journal_paper_doi               10.1107/S010827019701648X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C25 H25 F3 N2 O S2'
_chemical_formula_sum            'C25 H25 F3 N2 O S2'
_chemical_formula_weight         490.59
_chemical_melting_point          431(3)
_chemical_name_systematic
;2-(Isopropoxy)-4,12-diphenyl-4-(trifluoromethyl)-1,13-dithia-3,11-diazadispiro[4
.0.4.3]tridec-2,11-diene
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.95(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.097(4)
_cell_length_b                   18.745(5)
_cell_length_c                   12.237(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.0
_cell_volume                     2407.5(13)
_computing_cell_refinement       'P3/F software'
_computing_data_collection       'P3/F software (Nicolet XRD Corporation, 1987)'
_computing_data_reduction        'locally modified XTAPE5 from P3/F software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 direct methods (Sheldrick, 1990)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measurement_device_type  'Nicolet R3 diffractometer'
_diffrn_measurement_method       'Wyckoff \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4772
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.313
_refine_ls_extinction_coef       0.0005(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4226
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0278P)^2^+1.3684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                3302
_reflns_number_total             4226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ab1528.cif
_cod_data_source_block           026H
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '428-434' was changed to '431(3)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '428-434' was changed to '431(3)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2407.6(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007052