(+)-<i>trans</i>-Chlorido{2-[(<i>R</i>~p~)-2-(methylsulfanyl)ferrocenyl]-2,5,6,7-tetrahydropyrrolo[1,2-<i>c</i>]imidazol-3-ylidene}bis(triphenylphosphane-κ<i>P</i>)palladium(II) hexafluoridophosphate dichloroform disolvate
Wilson-Konderka, Cody; Lough, Alan J.; Metallinos, Costa; Acta Crystallographica Section E 72 (2016) 1330–1334; doi:10.1107/S2056989016013190

data_2241826
_publ_section_title
;
 (+)-<i>trans</i>-Chlorido{2-[(<i>R</i>~p~)-2-(methylsulfanyl)ferrocenyl]-2,5,6,7-tetrahydropyrrolo[1,2-<i>c</i>]imidazol-3-ylidene}bis(triphenylphosphane-\k<i>P</i>)palladium(II)
 hexafluoridophosphate dichloroform disolvate
;
_journal_coeditor_code           HB7606
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1330
_journal_page_last               1334
_journal_paper_doi               10.1107/S2056989016013190
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Fe Pd (C5 H5) (C12 H13 N2 S) Cl (C18 H15 P)2] P F6, 2C H Cl3'
_chemical_formula_moiety
'C53 H48 Cl Fe N2 P2 Pd S +, F6 P -, 2(C H Cl3)'
_chemical_formula_sum            'C55 H50 Cl7 F6 Fe N2 P3 Pd S'
_chemical_formula_weight         1388.34
_chemical_name_systematic
'(+)-<i>trans</i>-Chlorido{2-[(<i>R</i>~p~)-2-(methylsulfanyl)ferrocenyl]-2,5,6,7-tetrahydropyrrolo[1,2-<i>c</i>]imidazol-3-ylidene}bis(triphenylphosphane-\k<i>P</i>)palladium(II) hexafluoridophosphate dichloroform disolvate'
_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'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2517(5)
_cell_length_b                   16.4240(10)
_cell_length_c                   31.1181(18)
_cell_measurement_reflns_used    5526
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      2.48
_cell_volume                     5750.6(5)
_computing_cell_refinement
;
APEX2 (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            30535
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         1.402
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       plate
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.605
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3648 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.011(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         13109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0201P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                10246
_reflns_number_total             13109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7606sup1.cif
_cod_data_source_block           I
_cod_database_code               2241826
_shelx_estimated_absorpt_t_min   0.740
_shelx_estimated_absorpt_t_max   0.910
_shelx_hkl_checksum              8555
_shelx_res_checksum              26679
_cod_database_fobs_code 2241826