A trinuclear Pd~2~Ni complex, [(C~6~H~5~)~4~ P]~2~[(PdCl~3~)~2~{Ni(C~12~H~18~N~2~O~2~)}]
Kamiyama, Asako; Kajiwara, Takashi; Ito, Tasuku; Acta Crystallographica Section C 55 (1999) 1282–1284; doi:10.1107/S0108270199005545

data_2008814
_publ_section_title
;
 A trinuclear Pd~2~Ni complex, [(C~6~H~5~)~4~
 P]~2~[(PdCl~3~)~2~{Ni(C~12~H~18~N~2~O~2~)}]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1282
_journal_page_last               1284
_journal_paper_doi               10.1107/S0108270199005545
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(C24 H20 P)2 [Pd2 Ni Cl6 (C12 H18 N2 O2)]'
_chemical_formula_moiety         '2(C24 H20 P), C12 H18 Cl6 N2 Ni O2 Pd2'
_chemical_formula_sum            'C60 H58 Cl6 N2 Ni O2 P2 Pd2'
_chemical_formula_weight         1385.23
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.4930(13)
_cell_length_b                   49.577(3)
_cell_length_c                   9.1095(5)
_cell_measurement_reflns_used    8088
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.64
_cell_volume                     11513.2(11)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'TEXSAN (Molecular Structure Corporation/Rigaku Corporation, 1998)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device_type  'Bruker CCD-area detector'
_diffrn_measurement_method       \w
_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  0.025
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23653
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5600
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.361
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.005(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6592
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.019
_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^)+(0.0321P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                6284
_reflns_number_total             6592
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1087.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        11513.2(10)
_cod_database_code               2008814