Understanding the Role Structural Changes Play in the Formation of Strong and Weak Hydrogen Bonds in Tetramethylalkyldiammonium Dithiocyanate Salts
Wolstenholme, David J.; Weigand, Jan J.; Cameron, Elinor M.; Cameron, T. Stanley; Crystal Growth & Design 9 (2009) 282–; doi:10.1021/cg800452w

data_4508941
_publ_section_title
;
 Understanding the Role Structural Changes Play in the Formation of Strong
 and Weak Hydrogen Bonds in Tetramethylalkyldiammonium Dithiocyanate Salts
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              282
_journal_paper_doi               10.1021/cg800452w
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C8 H22 N2, 2(C N S)'
_chemical_formula_sum            'C10 H22 N4 S2'
_chemical_formula_weight         262.46
_chemical_name_common            'Tetramethylbutylenediammonium Dithiocyanate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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             '25-Sep-09 T14:40:31-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 105.612(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7211(8)
_cell_length_b                   7.2486(8)
_cell_length_c                   12.1118(17)
_cell_measurement_reflns_used    2333
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      38.9
_cell_measurement_theta_min      2.4
_cell_volume                     737.41(15)
_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(2)
_diffrn_measured_fraction_theta_full 0.9079
_diffrn_measured_fraction_theta_max 0.9079
_diffrn_measurement_device_type  'Rigaku RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            90156
_diffrn_reflns_theta_full        59.88
_diffrn_reflns_theta_max         59.88
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.950
_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    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_matrix_type           full
_refine_ls_number_reflns         3957
_refine_ls_R_factor_all          0.116
_refine_ls_R_factor_gt           0.026
_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^) + (0.00 P)^2^ + 0.12 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         0.021
_reflns_number_gt                5906
_reflns_number_total             10132
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            cg800452wsup2.cif
_cod_data_source_block           butylen
_cod_database_code               4508941