Stoichiometry controlled self-assembly of tri- and octa-nuclear palladium‒yttrium complexes
Chikkali, Samir H.; Nieger, Martin; Gudat, Dietrich; New Journal of Chemistry 34 (2010) 1348–; doi:10.1039/c0nj00020e

data_7053440
_publ_section_title
;
 Stoichiometry controlled self-assembly of tri- and octa-nuclear
 palladium--yttrium complexes
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1348
_journal_paper_doi               10.1039/c0nj00020e
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C79 H69 Cl N O8 P4 Pd2 Y, 3(C3 H7 N O)'
_chemical_formula_sum            'C88 H90 Cl N4 O12 P4 Pd2 Y'
_chemical_formula_weight         1856.68
_chemical_name_common
;
(Bis-(mu-2-4-(Diphenylphosphino)methyl-1,2-catecholato)-bis-
(mu-2-3-(diphenylphosphino)methyl-hydro-1,2-catecholato)-
(dimethylforamide)-yttrium(iii)) chloride dimethylformamide solvate
;
_chemical_name_systematic
;
[Bis-(mu-2-4-(Diphenylphosphino)methyl-1,2-catecholato)-bis-(mu-2-3-
(diphenylphosphino)methyl-hydro-1,2-catecholato)-(dimethylforamide)-
yttrium(III)] chloride dimethylformamide solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.08(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.804(4)
_cell_length_b                   20.246(4)
_cell_length_c                   21.280(4)
_cell_measurement_reflns_used    103
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     8448(3)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Brueker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi, 1 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_sigmaI/netI    0.1137
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56587
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  0.8833
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         14752
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0000P)^2^+52.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                9084
_reflns_number_total             14752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00020e.txt
_cod_data_source_block           4Cl
_cod_depositor_comments
;
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               7053440