Heterobimetallic Rollover Derivatives
Petretto, Giacomo L.; Rourke, Jonathan P.; Maidich, Luca; Stoccoro, Sergio; Cinellu, Maria Agostina; Minghetti, Giovanni; Clarkson, Guy J.; Zucca, Antonio; Organometallics 31 (2012) 2971–; doi:10.1021/om200660a

data_4077841
_publ_section_title
;
 Heterobimetallic Rollover Derivatives
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2971
_journal_paper_doi               10.1021/om200660a
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C36 H32.25 Cl3.50 N3.25 O0.50 P Pd Pt'
_chemical_formula_sum            'C36 H32.25 Cl3.5 N3.25 O0.5 P Pd Pt'
_chemical_formula_weight         974.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                94.331(2)
_cell_angle_beta                 94.5328(19)
_cell_angle_gamma                93.6782(19)
_cell_formula_units_Z            4
_cell_length_a                   9.8002(2)
_cell_length_b                   19.5809(5)
_cell_length_c                   20.0382(5)
_cell_measurement_reflns_used    19833
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.27
_cell_measurement_theta_min      2.97
_cell_volume                     3812.77(16)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64011
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    4.454
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1894
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.595
_refine_diff_density_min         -2.262
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         17410
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+80.2135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                14509
_reflns_number_total             17410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200660a_si_001.cif
_cod_data_source_block           az1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C36 H32.25 Cl3.50 N3.25 O0.50 P Pd Pt'
_cod_database_code               4077841