Hydrogen Bonding Motifs ofN,N‘,N‘ ‘-Trisubstituted Guanidinium Cations with Spherical and Rodlike Monoanions: Syntheses and Structures of I-, I3-, and SCN-Salts
Said, Farouq F.; Bazinet, Patrick; Ong, Tiow-Gan; Yap, Glenn P. A.; Richeson, Darrin S.; Crystal Growth & Design 6 (2006) 258–; doi:10.1021/cg050303a

data_4504565
_publ_section_title
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 Hydrogen Bonding Motifs
 ofN,N&#x2018;,N&#x2018;&#x2009;&#x2018;-Trisubstituted Guanidinium
 Cations with Spherical and Rodlike Monoanions:&#x2009; Syntheses and
 Structures of I-, I3-, and SCN-Salts
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_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              258
_journal_paper_doi               10.1021/cg050303a
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C15 H26 I3 N3'
_chemical_formula_weight         629.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.331(3)
_cell_angle_beta                 78.375(3)
_cell_angle_gamma                64.249(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8864(19)
_cell_length_b                   10.103(2)
_cell_length_c                   13.598(3)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.57
_cell_volume                     1070.4(4)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.777
_diffrn_measured_fraction_theta_max 0.777
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5124
_diffrn_reflns_theta_full        28.74
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    4.379
_exptl_absorpt_correction_T_max  0.8108
_exptl_absorpt_correction_T_min  0.4746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0193(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+1.2109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                2975
_reflns_number_total             4307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050303asi20050629_051743.cif
_cod_data_source_block           dr2101
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504565