Mixed metal bis(�-oxo) complexes with [CuM(�-O)2]n+ (M = Ni(iii) or Pd(ii)) coresElectronic supplementary information (ESI) available: experimental and calculation details. See http://www.rsc.org/suppdata/cc/b4/b404640d/
Aboelella, Nermeen W.; York, John T.; Reynolds, Anne M.; Fujita, Koyu; Kinsinger, Christopher R.; Cramer, Christopher J.; Riordan, Charles G.; Tolman, William B.; Chemical Communications  (2004) 1716–1717; doi:10.1039/b404640d

data_7110316
_publ_section_title
;
 Mixed metal bis(&#xFFFD;-oxo) complexes with [CuM(&#xFFFD;-O)2]n+ (M =
 Ni(iii) or Pd(ii)) coresElectronic supplementary information (ESI)
 available: experimental and calculation details. See
 http://www.rsc.org/suppdata/cc/b4/b404640d/
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1716
_journal_page_last               1717
_journal_paper_doi               10.1039/b404640d
_journal_year                    2004
_chemical_formula_moiety         'C36 H30 O2 P2 Pd1, 1.5(C7H8)'
_chemical_formula_sum            'C46.5 H42 O2 P2 Pd'
_chemical_formula_weight         801.14
_chemical_name_common            03049
_chemical_name_systematic
;
?
;
_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                 92.962(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2639(14)
_cell_length_b                   23.168(4)
_cell_length_c                   18.260(3)
_cell_measurement_reflns_used    1730
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.23
_cell_volume                     3913.8(11)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25447
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.815454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0402P)^2^+1.8237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                5112
_reflns_number_total             6916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404640dsup1.cif
_cod_data_source_block           03049c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3913.9(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C46.50 H42 O2 P2 Pd'
_cod_database_code               7110316