The progression of strong and weak hydrogen bonds in a series of ethylenediammonium dithiocyanate derivatives—a new bonding protocol for macromolecules?
Wolstenholme, David J.; Weigand, Jan J.; M. Cameron, Elinor; Cameron, T. Stanley; Physical Chemistry Chemical Physics 10 (2008) 3569–3577; doi:10.1039/b800108a

data_7202465
_publ_section_title
;
 The progression of strong and weak hydrogen bonds in a series of
 ethylenediammonium dithiocyanate derivatives---a new bonding protocol
 for macromolecules?
;
_journal_issue                   24
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              3569
_journal_page_last               3577
_journal_paper_doi               10.1039/b800108a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C8 H22 N2, 2(C N S)'
_chemical_formula_sum            'C10 H22 N4 S2'
_chemical_formula_weight         262.44
_chemical_name_common            'Hexamethylethylenediammonium Dithiocyanate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '12-Sep-09 T09:48:10-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 98.575(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0787(3)
_cell_length_b                   7.8491(2)
_cell_length_c                   10.5697(4)
_cell_measurement_reflns_used    12640
_cell_measurement_temperature    123.1(5)
_cell_measurement_theta_max      72.4
_cell_measurement_theta_min      3.8
_cell_volume                     744.77(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123.1(5)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  ' Rigaku RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32075
_diffrn_reflns_theta_full        45.2919
_diffrn_reflns_theta_max         45.2919
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.5949
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.03
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = [Fo*sqrt(w2) + sqrt(Fo^2^w2^2^ + sqrt(w2^2^))]^2^
        where
     calc w2 = q/[s^2^(Fo^2^) + (0.05 P)^2^ + 0.03 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.055
_reflns_number_observed          6095
_reflns_number_total             6095
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            cif3.txt
_cod_data_source_block           hexamethylethylenediammonium
_cod_database_code               7202465