Diferrocenylmercury diphosphine diastereomers with unique geometries: trans-chelation at Pd(ii) with short Hg(ii)Pd(ii) contacts.
Tagne Kuate, Alain C.; Lalancette, Roger A.; Bannenberg, Thomas; Tamm, Matthias; Jäkle, Frieder; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13430–13439; doi:10.1039/c9dt02728a

data_7700843
_publ_section_title
;
 Diferrocenylmercury diphosphine diastereomers with unique geometries:
 trans-chelation at Pd(ii) with short Hg(ii)Pd(ii) contacts.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13430
_journal_page_last               13439
_journal_paper_doi               10.1039/c9dt02728a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C44 H36 Fe2 Hg P2'
_chemical_formula_sum            'C44 H36 Fe2 Hg P2'
_chemical_formula_weight         938.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-21 deposited with the CCDC.    2019-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                114.463(1)
_cell_angle_beta                 96.008(1)
_cell_angle_gamma                101.445(1)
_cell_formula_units_Z            2
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_cell_length_b                   12.8295(2)
_cell_length_c                   15.0553(2)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      65.03
_cell_measurement_theta_min      3.30
_cell_volume                     1858.71(6)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
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_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17538
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.016
_diffrn_reflns_theta_min         3.298
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.477
_exptl_absorpt_correction_T_max  0.385
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2 / hexanes'
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00142(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6205
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0303P)^2^+0.8282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5795
_reflns_number_total             6205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02728a2.cif
_cod_data_source_block           4b
_cod_depositor_comments
'Adding full bibliography for 7700841--7700844.cif.'
_cod_original_cell_volume        1858.70(5)
_cod_database_code               7700843
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
'crystal mounted on a Cryoloop using Paratone-N'
_shelx_res_checksum              29672