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_2102620
_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 Br N), Cl6 Pt, 2(H2 O)'
_chemical_formula_sum            'C10 H14 Br2 Cl6 N2 O2 Pt'
_chemical_formula_weight         761.84
_chemical_name_systematic
;
 ?
;
_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                 108.076(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6340(10)
_cell_length_b                   9.1310(10)
_cell_length_c                   11.0300(10)
_cell_measurement_reflns_used    6242
_cell_measurement_temperature    150(5)
_cell_measurement_theta_max      27.958
_cell_measurement_theta_min      2.332
_cell_volume                     1018.14(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11279
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    11.609
_exptl_absorpt_correction_T_max  0.1942
_exptl_absorpt_correction_T_min  0.1284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.743
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0433P)^2^+1.4669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                2095
_reflns_number_total             2399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            de5008.cif
_cod_data_source_block           ilb117m
_cod_original_cell_volume        1018.08(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               2102620