Crystal structures of two substituted thiazolidine derivatives
Viswanathan, Vijayan; Rao, Naga Siva; Raghunathan, Raghavachary; Velmurugan, Devadasan; Acta Crystallographica Section E 72 (2016) 1126–1129; doi:10.1107/S2056989016011336

data_2241776
_publ_section_title
;
 Crystal structures of two substituted thiazolidine derivatives
;
_journal_coeditor_code           BG2588
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1126
_journal_page_last               1129
_journal_paper_doi               10.1107/S2056989016011336
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Fe (C5 H5) (C29 H21 N2 O4 S)]'
_chemical_formula_moiety         'C34 H26 Fe N2 O4 S'
_chemical_formula_sum            'C34 H26 Fe N2 O4 S'
_chemical_formula_weight         614.48
_chemical_name_systematic
;
6'-Ferrocenyl-6a'-nitro-6',6a',6b',7',9',11a'-hexahydro-2<i>H</i>-\
spiro[acenaphthylene-1,11'-chromeno[3',4':3,4]pyrrolo[1,2-<i>c</i>]thiazol]-\
2-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.00
_cell_angle_beta                 98.013(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.782(5)
_cell_length_b                   16.741(5)
_cell_length_c                   14.147(5)
_cell_measurement_reflns_used    6900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.342
_cell_measurement_theta_min      1.896
_cell_volume                     2763.1(17)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         1.896
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0472P)^2^+0.6353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                5281
_reflns_number_total             6900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bg2588sup1.cif
_cod_data_source_block           I
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_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.930
_shelx_hkl_checksum              27175
_shelx_res_checksum              42660
_cod_database_fobs_code 2241776