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_4508940
_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         'C7 H20 N2, 2(C N S)'
_chemical_formula_sum            'C9 H20 N4 S2'
_chemical_formula_weight         248.43
_chemical_name_common            'Tetramethylpropyldiammonium Dithiocyanate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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 T15:50:54-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.50860(10)
_cell_length_b                   11.3384(3)
_cell_length_c                   16.1484(6)
_cell_measurement_reflns_used    15541
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.2077
_cell_measurement_theta_min      3.7852
_cell_volume                     1374.80(7)
_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_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9726
_diffrn_measured_fraction_theta_max 0.8874
_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       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            64300
_diffrn_reflns_theta_full        50.00
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.966
_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    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_matrix_type           full
_refine_ls_number_parameters     0
_refine_ls_number_reflns         5757
_refine_ls_number_restraints     538976288
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.02
_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^) + (0.01 P)^2^ + 0.05 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         0.024
_reflns_number_gt                5743
_reflns_number_total             7706
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            cg800452wsup1.cif
_cod_data_source_block           tetra
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic ' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4508940