4-Ammoniobenzamidinium dichloride
Legrand, Y. M.; Lee, A. van der; Barboiu, M.; Acta Crystallographica Section E 64 (2008) o967–o968; doi:10.1107/S1600536808010179

data_2218563
_publ_section_title
;
 4-Ammoniobenzamidinium dichloride
;
_journal_coeditor_code           WN2252
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o967
_journal_page_last               o968
_journal_paper_doi               10.1107/S1600536808010179
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C7 H11 N3 2+, 2Cl -'
_chemical_formula_moiety         'C7 H11 N3 2+, 2(Cl -)'
_chemical_formula_sum            'C7 H11 Cl2 N3'
_chemical_formula_weight         208.09
_chemical_name_systematic
;
4-Ammoniobenzamidinium dichloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 94.920(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.1779(2)
_cell_length_b                   20.9388(10)
_cell_length_c                   11.6260(5)
_cell_measurement_reflns_used    4424
_cell_measurement_temperature    175
_cell_measurement_theta_max      32
_cell_measurement_theta_min      4
_cell_volume                     1013.30(8)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics
;
CAMERON (Watkin <i>et al.</i>,  1996) and
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      175
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7752
_diffrn_reflns_theta_full        31.026
_diffrn_reflns_theta_max         32.659
_diffrn_reflns_theta_min         3.893
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count '50 frames'
_diffrn_standards_number         '2 frames'
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007);
empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       stick
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1144
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.000543
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial [Watkin, D. J. (1994). Acta Cryst. A50,
 411-437.  Prince, E. (1982). Mathematical Techniques in Crystallography and
 Materials Science. New York: Springer-Verlag.]
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x = Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are  20.0 -14.7 15.4
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0421
_refine_ls_wR_factor_gt          0.0335
_refine_ls_wR_factor_ref         0.0335
_reflns_number_gt                1144
_reflns_number_total             1750
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2252.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218563
_cod_database_fobs_code          2218563