A new monoclinic polymorph of 1,1'-bis(diphenylthiophosphoryl)ferrocene
Tan, Yee Seng; Yeo, Chien Ing; Tiekink, Edward R. T.; Acta Crystallographica Section E 71 (2015) 886–889; doi:10.1107/S2056989015012682

data_2240901
_publ_section_title
;
 A new monoclinic polymorph of 1,1'-bis(diphenylthiophosphoryl)ferrocene
;
_journal_coeditor_code           HG5450
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              886
_journal_page_last               889
_journal_paper_doi               10.1107/S2056989015012682
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Fe (C17 H14 P1 S1)2]'
_chemical_formula_moiety         'C34 H28 Fe P2 S2'
_chemical_formula_sum            'C34 H28 Fe P2 S2'
_chemical_formula_weight         618.47
_chemical_name_systematic
;
1,1'-Bis(diphenylthiophosphoryl)ferrocene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 95.631(3)
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_cell_length_c                   15.4537(5)
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;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
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CrysAlis PRO (Agilent, 2013)
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CrysAlis PRO (Agilent, 2013)
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_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012), <i>QMol</i> (Gans & Shalloway,
2001) and
DIAMOND (Brandenburg, 2006)
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publCIF (Westrip, 2010)
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_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015)
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
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'Agilent Technologies SuperNova Dual diffractometer with an Atlas detector'
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.817
_diffrn_standards_decay_%        0
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;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0304P)^2^+1.6529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0728
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_reflns_threshold_expression     I>2\s(I)
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_shelx_estimated_absorpt_t_min   0.823
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