Redox-active multinuclear Pd(II) complexes with bis- and tris-mesoionic carbenes.
Maity, Ramananda; van der Meer, Margarethe; Sarkar, Biprajit; Dalton transactions (Cambridge, England : 2003) 44 (2015) 46–49; doi:10.1039/c4dt03239j

data_7032889
_publ_section_title
;
 Redox-active multinuclear Pd(II) complexes with bis- and tris-mesoionic
 carbenes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              46
_journal_page_last               49
_journal_paper_doi               10.1039/c4dt03239j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C28 H22 Cl6 I5 N8 Pd2'
_chemical_formula_weight         1403.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 91.044(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.427(5)
_cell_length_b                   11.379(4)
_cell_length_c                   24.293(8)
_cell_measurement_reflns_used    3199
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      1.68
_cell_volume                     4264(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega 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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17194
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    4.146
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.222
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0275P)^2^+134.9888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                3199
_reflns_number_total             3796
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt03239j2.cif
_cod_data_source_block           sar499
_cod_depositor_comments
;
Adding full bibliography for 7032889--7032891.cif.

2018-09-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C18.67 H14.67 Cl4 I2.67 N5.33 Pd1.33'
_cod_original_formula_weight         935.76
_cod_original_formula_units_Z            6
_cod_original_cell_volume        4264(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7032889