Hydrogen bonds and van der Waals forces as tools for the construction of a herringbone pattern in the crystal structure of hexane-1,6-diaminium hexane-1,6-diyl bis(hydrogen phosphonate)
Reiss, Guido J.; van Megen, Martin; Frank, Walter; Acta Crystallographica Section E 73 (2017) 76–80; doi:10.1107/S2056989016019873

data_2241995
_publ_section_title
;
 Hydrogen bonds and van der Waals forces as tools for the construction of
 a herringbone pattern in the crystal structure of hexane-1,6-diaminium
 hexane-1,6-diyl bis(hydrogen phosphonate)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              76
_journal_page_last               80
_journal_paper_doi               10.1107/S2056989016019873
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C6 H18 N2 2+, C6 H14 O6 P2 2-'
_chemical_formula_moiety         'C6 H18 N2 2+, C6 H14 O6 P2 2-'
_chemical_formula_sum            'C12 H32 N2 O6 P2'
_chemical_formula_weight         362.33
_chemical_melting_point          501
_chemical_name_systematic
;
Hexane-1,6-diaminium hexane-1,6-diyl bis(hydrogen phosphonate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.090(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.88242(16)
_cell_length_b                   20.2162(5)
_cell_length_c                   7.7574(2)
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_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      33.9009
_cell_measurement_theta_min      3.0168
_cell_volume                     913.33(4)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      292(2)
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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur with Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14194
_diffrn_reflns_theta_full        30.500
_diffrn_reflns_theta_max         30.500
_diffrn_reflns_theta_min         3.331
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
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_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                2339
_reflns_number_total             2779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5345sup1.cif
_cod_data_source_block           I
_cod_database_code               2241995
_cod_database_fobs_code          2241995
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