2-Ferrocenyl-2-[(2-ferrocenylethenyl)(morpholin-4-yl)methyl]-1,3-dithiolane
Oliva-Colunga, Claudia; Sánchez García, Jessica J.; Flores-Alamo, Marcos; Klimova, Elena I.; IUCrData 9 (2024) x240234–; doi:10.1107/S2414314624002347

data_1571270
_publ_section_title
;
 2-Ferrocenyl-2-[(2-ferrocenylethenyl)(morpholin-4-yl)methyl]-1,3-dithiolane
;
_journal_coeditor_code           TK4101
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x240234
_journal_paper_doi               10.1107/S2414314624002347
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C19 H21 N O S2)]'
_chemical_formula_moiety         'C29 H31 Fe2 N O S2'
_chemical_formula_sum            'C29 H31 Fe2 N O S2'
_chemical_formula_weight         585.37
_chemical_name_systematic
;
2-Ferrocenyl-2-[(2-ferrocenylethenyl)(morpholin-4-yl)methyl]-1,3-dithiolane
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5425(3)
_cell_length_b                   17.6838(9)
_cell_length_c                   18.8920(11)
_cell_measurement_reflns_used    3368
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.363
_cell_measurement_theta_min      5.201
_cell_volume                     2519.8(2)
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2013)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Agilent, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
<i>SHELXL2018</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9130
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.069
_diffrn_reflns_theta_min         3.457
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.250
_exptl_absorpt_correction_T_min  0.022
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Agilent,  2013)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.234
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1778 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.027(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.1471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                5231
_reflns_number_total             5847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4101.cif
_cod_data_source_block           I
_cod_database_code               1571270
_shelx_estimated_absorpt_t_min   0.531
_shelx_estimated_absorpt_t_max   0.856
_shelx_hkl_checksum              2300
_shelx_res_checksum              64139