Crystal structure of μ-carbonyl-1:2κ^2^<i>C</i>:<i>C</i>-carbonyl-1κ<i>C</i>-(1η^5^-cyclopentadienyl)iodido-2κ<i>I</i>-[μ-2-(pyridin-2-yl)ethene-1,1-diyl-1κ<i>C</i>^1^:2κ^2^<i>N</i>,<i>C</i>^1^]ironpalladium(<i>Fe</i>—<i>Pd</i>) benzene monosolvate
Verpekin, Victor V.; Kreindlin, Arkadii Z.; Semeikin, Oleg V.; Smol'yakov, Alexander F.; Dolgushin, Fedor M.; Chudin, Oleg S.; Ustynyuk, Nikolai A.; Acta Crystallographica Section E 73 (2017) 68–71; doi:10.1107/S2056989016019915

data_2241993
_publ_section_title
;
 Crystal structure of
 \m-carbonyl-1:2\k^2^<i>C</i>:<i>C</i>-carbonyl-1\k<i>C</i>-(1\h^5^-cyclopentadienyl)iodido-2\k<i>I</i>-[\m-2-(pyridin-2-yl)ethene-1,1-diyl-1\k<i>C</i>^1^:2\k^2^<i>N</i>,<i>C</i>^1^]ironpalladium(<i>Fe</i>---<i>Pd</i>)
 benzene monosolvate
;
_journal_coeditor_code           HB7640
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              68
_journal_page_last               71
_journal_paper_doi               10.1107/S2056989016019915
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Fe Pd (C5 H5) (C7 H5 N) I (C O)2], C6 H6'
_chemical_formula_moiety         'C14 H10 Fe I N O2 Pd, C6 H6'
_chemical_formula_sum            'C20 H16 Fe I N O2 Pd'
_chemical_formula_weight         591.49
_chemical_name_systematic
'\m-Carbonyl-1:2\k^2^<i>C</i>:<i>C</i>-carbonyl-1\k<i>C</i>-(1\h^5^-cyclopentadienyl)iodido-2\k<i>I</i>-[\m-2-(pyridin-2-yl)ethene-1,1-diyl-1\k<i>C</i>^1^:2\k^2^<i>N</i>,<i>C</i>^1^]ironpalladium(<i>Fe</i>---<i>Pd</i>) benzene monosolvate'
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.5530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3058(8)
_cell_length_b                   9.0983(5)
_cell_length_c                   14.7315(8)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.64
_cell_volume                     1885.00(18)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23041
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.448
_exptl_absorpt_coefficient_mu    3.375
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.744
_refine_diff_density_min         -0.805
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+3.6027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                5075
_reflns_number_total             5501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7640sup1.cif
_cod_data_source_block           I
_cod_database_code               2241993
_shelx_estimated_absorpt_t_min   0.498
_shelx_estimated_absorpt_t_max   0.774
_shelx_hkl_checksum              31066
_shelx_res_checksum              5306
_cod_database_fobs_code 2241993