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_2019819
_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)2 [Cu (C6 H2 Cl2 S2)2], 2C2 H6 O S'
_chemical_formula_moiety
'2(C19 H18 P +), C12 H4 Cl4 Cu S4 2-, 2(C2 H6 O S)'
_chemical_formula_sum            'C54 H52 Cl4 Cu O2 P2 S6'
_chemical_formula_weight         1192.59
_chemical_name_systematic
;
Bis(methyltriphenylphosphonium)
bis(3,6-dichlorobenzene-1,2-dithiolato-\k^2^<i>S</i>,<i>S</i>')cuprate(2-)
dimethyl sulfoxide disolvate
;
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.6983(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.94737(14)
_cell_length_b                   11.53304(11)
_cell_length_c                   16.47990(17)
_cell_measurement_reflns_used    70625
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      44.8790
_cell_measurement_theta_min      3.0160
_cell_volume                     2650.69(5)
_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
;
DIAMOND (Brandenburg, 1998; Brandenburg & Berndt, 1999)
;
_computing_publication_material
;
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      100.0(10)
_diffrn_detector_area_resol_mean 5.2170
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            369672
_diffrn_reflns_theta_full        26.315
_diffrn_reflns_theta_max         50.845
_diffrn_reflns_theta_min         2.595
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2013), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       plate
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         28120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0500P)^2^+0.1295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                15927
_reflns_number_total             28120
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3148sup1.cif
_cod_data_source_block           II
_cod_database_code               2019819
_cod_database_fobs_code          2019819
_shelx_hkl_checksum              84384