Mono- and Dinuclear Five-coordinate Cyclometalated Palladium(II) Compounds
Margarita López-Torres; Alberto Fernández; Jesús J. Fernández; Antonio Suárez; M Teresa Pereira; Juan M. Ortigueira; José M. Vila; H. Adams; Inorganic Chemistry 40 (2001) 4583–4587; doi:10.1021/ic001094g

data_4320138
_publ_contact_author_address
;
      Departamento de Quimica Inorganica
      Universidad de Santiago de Compostela
      E-15076 Santiago de Compostela
      SPAIN
;
_publ_contact_author_name        'Dr. Jose M. Vila'
_publ_section_title
;
 Mono- and Dinuclear Five-coordinate Cyclometalated Palladium(II)
 Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4583
_journal_page_last               4587
_journal_paper_doi               10.1021/ic001094g
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C88 H92 Cl2 N2 O8 P6 Pd2'
_chemical_formula_weight         1775.16
_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                 97.9960(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.52940(10)
_cell_length_b                   22.3588(5)
_cell_length_c                   16.0706(3)
_cell_measurement_reflns_used    149
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.57
_cell_volume                     4102.46(12)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'siemens CCD SMART'
_diffrn_measurement_method       '\w scans'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28093
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.9052
_exptl_absorpt_correction_T_min  0.7501
_exptl_absorpt_correction_type   semiempirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         10137
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+3.1303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                7261
_reflns_number_total             10137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001094g_1.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4320138