M−X···X‘−C Halogen-Bonded Network Formation in MX2(4-halopyridine)2Complexes (M = Pd, Pt; X = Cl, I; X‘ = Cl, Br, I)
Zordan, Fiorenzo; Brammer, Lee; Crystal Growth & Design 6 (2006) 1374–; doi:10.1021/cg050670m

data_4508642
_publ_section_title
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 M&#x2212;X&#x00B7;&#x00B7;&#x00B7;X&#x2018;&#x2212;C Halogen-Bonded
 Network Formation in MX2(4-halopyridine)2Complexes (M = Pd, Pt; X = Cl,
 I; X&#x2018; = Cl, Br, I)
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1374
_journal_paper_doi               10.1021/cg050670m
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C10 H8 Cl4 N2 Pd'
_chemical_formula_weight         404.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.368(4)
_cell_angle_beta                 90.135(4)
_cell_angle_gamma                98.920(4)
_cell_formula_units_Z            1
_cell_length_a                   3.9039(8)
_cell_length_b                   7.6551(17)
_cell_length_c                   11.740(3)
_cell_measurement_reflns_used    1760
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.695
_cell_measurement_theta_min      2.8165
_cell_volume                     332.16(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4129
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_correction_T_min  0.6953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.039
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0642P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                1444
_reflns_number_total             1781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050670msup1.cif
_cod_data_source_block           ilb142m
_cod_original_cell_volume        332.16(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508642