Unexpected structural homologies involving hydrogen-bonded and halogen-bonded networks in halopyridinium halometallate salts
Fiorenzo Zordan; Guillermo Mínguez Espallargas; Lee Brammer; CrystEngComm 8 (2006) 425–; doi:10.1039/b602518h

data_7203322
_publ_section_title
;
 Unexpected structural homologies involving hydrogen-bonded and
 halogen-bonded networks in halopyridinium halometallate salts
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              425
_journal_paper_doi               10.1039/b602518h
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         '2(C5 H5 Cl N), Cl4 Pd'
_chemical_formula_sum            'C10 H10 Cl6 N2 Pd'
_chemical_formula_weight         477.30
_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                113.41(3)
_cell_angle_beta                 91.97(3)
_cell_angle_gamma                98.06(3)
_cell_formula_units_Z            1
_cell_length_a                   6.9605(14)
_cell_length_b                   7.3662(15)
_cell_length_c                   8.6496(17)
_cell_measurement_reflns_used    2192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2945
_cell_measurement_theta_min      2.9745
_cell_volume                     400.98(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2933
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    2.142
_exptl_absorpt_correction_T_max  0.7394
_exptl_absorpt_correction_T_min  0.5659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.250
_refine_diff_density_min         -2.642
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0512
_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^)+(0.1098P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                1581
_reflns_number_total             1727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602518h.txt
_cod_data_source_block           ilb173m
_cod_original_cell_volume        400.97(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203322