Heterobimetallic catechol-phosphine complexes with palladium and a group-13 element: structural flexibility and dynamics.
Bauer, G.; Nieger, M.; Gudat, D.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 8911–8920; doi:10.1039/c4dt00785a

data_7030477
_publ_section_title
;
 Heterobimetallic catechol-phosphine complexes with palladium and a
 group-13 element: structural flexibility and dynamics.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8911
_journal_page_last               8920
_journal_paper_doi               10.1039/c4dt00785a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C76 H60 Cl2 In2 O8 P4 Pd2, 4 (C3 H6 O)'
_chemical_formula_sum            'C88 H84 Cl2 In2 O12 P4 Pd2'
_chemical_formula_weight         1970.77
_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                100.09(1)
_cell_angle_beta                 103.19(1)
_cell_angle_gamma                99.94(1)
_cell_formula_units_Z            2
_cell_length_a                   11.116(1)
_cell_length_b                   19.005(2)
_cell_length_c                   20.826(2)
_cell_measurement_reflns_used    109
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     4112.3(8)
_computing_cell_refinement       EVALCCD
_computing_data_collection       Collect
_computing_data_reduction        EVALCCD
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 1 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43026
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.8188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         14483
_refine_ls_number_restraints     224
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0388P)^2^+17.5300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                8938
_reflns_number_total             14483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00785a2.cif
_cod_data_source_block           dg104_hy_compound_7
_cod_depositor_comments
;Adding full bibliography for 7030474--7030477.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4112.3(7)
_cod_database_code               7030477