New isostructural transition metal complexes with a non-innocent dithiolate ligand
Herich, Peter; Fronc, Marek; Kožíšek, Jozef; Acta Crystallographica Section C Structural Chemistry 71 (2015) 159–; doi:10.1107/S2053229615001436

data_2019818
_publ_section_title
;
 New isostructural transition metal complexes with a non-innocent
 dithiolate ligand
;
_journal_coeditor_code           KU3148
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_page_first              159
_journal_paper_doi               10.1107/S2053229615001436
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C19 H18 P) [Co (C6 H2 Cl2 S2)2]'
_chemical_formula_moiety         'C19 H18 P +, C12 H4 Cl4 Co S4 -'
_chemical_formula_sum            'C31 H22 Cl4 Co P S4'
_chemical_formula_weight         754.42
_chemical_name_systematic
;
Methyltriphenylphosphonium
bis(3,6-dichlorobenzene-1,2-dithiolato-\k^2^<i>S</i>,<i>S</i>')cobaltate(1-)
;
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.9170(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.46050(18)
_cell_length_b                   14.6661(2)
_cell_length_c                   16.24190(19)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2730
_cell_measurement_theta_min      2.0720
_cell_volume                     3204.57(7)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2012)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2012)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2012)
;
_computing_molecular_graphics
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DIAMOND (Brandenburg, 1998; Brandenburg & Berndt, 1999)
;
_computing_publication_material
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enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus, 2013), OLEX2 (Dolomanov <i>et al.</i>,
2009) and
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
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_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_full        26.315
_diffrn_reflns_theta_max         29.637
_diffrn_reflns_theta_min         2.054
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_exptl_absorpt_correction_T_max  0.876
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;
[CrysAlis PRO (Agilent, 2013), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            black
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
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_refine_diff_density_min         -0.541
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0372P)^2^+1.2776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
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