New main-group ferrocenyldithiocarbamates and conversion to ferrocene oxazolidine-2-thione and -2-one
Yadav, Reena; Singh, Suryabhan; Trivedi, Manoj; Kociok-Köhn, Gabriele; Rath, Nigam P.; Köhn, Randolf D.; Muddassir, Mohd.; Kumar, Abhinav; New Journal of Chemistry 44 (2020) 3268–3277; doi:10.1039/C9NJ06139H

data_7059235
_publ_section_title
;
 New main-group ferrocenyldithiocarbamates and conversion to ferrocene
 oxazolidine-2-thione and -2-one
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3268
_journal_page_last               3277
_journal_paper_doi               10.1039/C9NJ06139H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C84 H96 Bi2 Fe6 N6 O6 S12'
_chemical_formula_sum            'C84 H96 Bi2 Fe6 N6 O6 S12'
_chemical_formula_weight         2423.44
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_space_group_name_Hall           '-P 1'
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;
2019-12-10 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
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 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
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 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. H\"ubschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
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_computing_structure_solution
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 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0536
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.254
_diffrn_reflns_theta_min         3.264
_exptl_absorpt_coefficient_mu    5.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91058
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
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_refine_diff_density_max         1.758
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10283
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+0.2359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9047
_reflns_number_total             10283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj06139h3.cif
_cod_data_source_block           e14gkk3
_cod_depositor_comments
;Adding full bibliography for 7059233--7059237.cif.

 Adding full bibliography for 7059233--7059237.cif.
;
_cod_database_code               7059235
_shelx_shelxl_version_number     2018/3
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