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_4508644
_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)
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_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_moiety         'C10 H8 I4 N2 Pd'
_chemical_formula_sum            'C10 H8 I4 N2 Pd'
_chemical_formula_weight         770.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.975(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.905(3)
_cell_length_b                   12.629(5)
_cell_length_c                   8.764(3)
_cell_measurement_reflns_used    2076
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.325
_cell_measurement_theta_min      3.063
_cell_volume                     864.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.913
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6302
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    8.201
_exptl_absorpt_correction_T_max  0.5256
_exptl_absorpt_correction_T_min  0.4394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.939
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         2048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                1519
_reflns_number_total             2048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050670msup1.cif
_cod_data_source_block           ilb171m
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4508644