Unexpected isomerism in "[Pd(2,9-dimethylphenanthroline)X(2)]" (X = Cl, Br, I) complexes: a neutral and an ionic form exist.
Rimoldi, Martino; Ragaini, Fabio; Gallo, Emma; Ferretti, Francesco; Macchi, Piero; Casati, Nicola; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3648–3658; doi:10.1039/c2dt11979j

data_7018426
_publ_section_title
;
 Unexpected isomerism in &quot;[Pd(2,9-dimethylphenanthroline)X(2)]&quot;
 (X = Cl, Br, I) complexes: a neutral and an ionic form exist.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3648
_journal_page_last               3658
_journal_paper_doi               10.1039/c2dt11979j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C29 H29 Br2 Cl3 N4 O2 Pd'
_chemical_formula_weight         838.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-09-05T18:40:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 99.147(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   17.348(5)
_cell_length_b                   7.517(5)
_cell_length_c                   24.825(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3196(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32988
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    3.365
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.572
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6580
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1001P)^2^+29.0579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                4370
_reflns_number_total             6580
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt11979j.txt
_cod_data_source_block           4
_cod_database_code               7018426