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_7018425
_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            'C16 H18 Br2 N2 O Pd S'
_chemical_formula_weight         552.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
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_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             2011-09-05T17:50:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.160(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1737(7)
_cell_length_b                   7.8067(3)
_cell_length_c                   23.4069(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3680.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_max 0.894
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.075
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12802
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    5.468
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.789
_refine_diff_density_min         -1.02
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2753
_reflns_number_total             4291
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt11979j.txt
_cod_data_source_block           2c
_cod_database_code               7018425