[4'-(4-Aminophenyl)-2,2':6',2''-terpyridine]chloridopalladium(II) chloride
Thomas, John C.; Tiekink, Edward R. T.; Walmsley, Judith A.; Acta Crystallographica Section E 67 (2011) m773–m774; doi:10.1107/S1600536811018125

data_2230342
_publ_section_title
;
 [4'-(4-Aminophenyl)-2,2':6',2''-terpyridine]chloridopalladium(II)
 chloride
;
_journal_coeditor_code           HB5880
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m773
_journal_page_last               m774
_journal_paper_doi               10.1107/S1600536811018125
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd Cl (C21 H16 N4)] Cl'
_chemical_formula_moiety         'C21 H16 Cl N4 Pd +, Cl -'
_chemical_formula_sum            'C21 H16 Cl2 N4 Pd'
_chemical_formula_weight         501.68
_chemical_name_systematic
;
[4'-(4-Aminophenyl)-2,2':6',2''-terpyridine]chloridopalladium(II) chloride
;
_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                 105.215(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.853(3)
_cell_length_b                   13.151(3)
_cell_length_c                   13.654(3)
_cell_measurement_reflns_used    7657
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.1
_cell_volume                     1880.5(8)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'PATTY in DIRDIF (Beurskens <i>et al.</i>, 1992)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC12/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15599
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.594
_refine_diff_density_min         -2.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3296
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0978
_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^)+(0.0940P)^2^+20.7984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2393
_reflns_number_gt                2809
_reflns_number_total             3296
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5880.cif
_cod_data_source_block           I
_cod_original_cell_volume        1880.5(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230342
_cod_database_fobs_code          2230342