Water molecules insert into N—H···Cl—<i>M</i> hydrogen bonds while <i>M</i>—Cl···<i>X</i>—C halogen bonds remain intact in dihydrates of halopyridinium hexachloroplatinates
Zordan, Fiorenzo; Brammer, Lee; Acta Crystallographica Section B 60 (2004) 512–519; doi:10.1107/S0108768104016064

data_2102622
_publ_section_title
;
 Water molecules insert into N---H&#x00B7;&#x00B7;&#x00B7;Cl---<i>M</i>
 hydrogen bonds while <i>M</i>---Cl&#x00B7;&#x00B7;&#x00B7;<i>X</i>---C
 halogen bonds remain intact in dihydrates of halopyridinium
 hexachloroplatinates
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              512
_journal_page_last               519
_journal_paper_doi               10.1107/S0108768104016064
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         '2(C5 H5 I N), Cl6 Pt, 2(H2 O)'
_chemical_formula_sum            'C10 H14 Cl6 I2 N2 O2 Pt'
_chemical_formula_weight         855.82
_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                97.453(3)
_cell_angle_beta                 95.101(3)
_cell_angle_gamma                103.968(3)
_cell_formula_units_Z            2
_cell_length_a                   7.395(2)
_cell_length_b                   11.002(2)
_cell_length_c                   13.727(3)
_cell_measurement_reflns_used    5122
_cell_measurement_temperature    150(5)
_cell_measurement_theta_max      27.896
_cell_measurement_theta_min      2.629
_cell_volume                     1066.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11690
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    10.233
_exptl_absorpt_correction_T_max  0.2751
_exptl_absorpt_correction_T_min  0.2225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         4.275
_refine_diff_density_min         -3.711
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0589
_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^)+(0.1051P)^2^+42.8734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                3859
_reflns_number_total             4758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            de5008.cif
_cod_data_source_block           ilb302m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2102622