2,6-Dichlorophenylguanidinium Chloride
Barker, J.; Powell, H. R.; Acta Crystallographica Section C 51 (1995) 1714–1716; doi:10.1107/S0108270195002150

data_2003784
_publ_section_title
;
 2,6-Dichlorophenylguanidinium Chloride
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1714
_journal_page_last               1716
_journal_paper_doi               10.1107/S0108270195002150
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Associated Octel Company Ltd'
_chemical_formula_moiety         'C7 H8 Cl3 N3'
_chemical_formula_structural     'C7 H8 Cl3 N3'
_chemical_formula_sum            'C7 H8 Cl3 N3'
_chemical_formula_weight         240.52
_chemical_name_common            '2,6-dichlorophenylguanidinium chloride'
_chemical_name_systematic        '2,6-dichlorophenylguanidinium chloride'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.3302(3)
_cell_length_b                   10.6380(2)
_cell_length_c                   9.7044(2)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.80
_cell_measurement_theta_min      28.74
_cell_volume                     1066.44(4)
_computing_cell_refinement       'Rigaku AFC7R Software'
_computing_data_collection       'Rigaku AFC7R Software (1993)'
_computing_data_reduction        'Rigaku AFC7R Software'
_computing_molecular_graphics
'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement
'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1e
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1800
_diffrn_reflns_theta_max         150
_diffrn_reflns_theta_min         5
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             492.92
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.51
_refine_ls_abs_structure_details
;
the Flack enantiopole parameter was refined to value of 1.02(3) for the
opposite hand of the solution, and 0.02(3) for the correct hand.
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       205.4(69)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.0991
_refine_ls_hydrogen_treatment    'H atoms riding on attached C or N'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      1.0991
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_obs          0.0405
_refine_ls_shift/esd_max         0.056
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Weighting scheme: Chebyshev'
_refine_ls_wR_factor_all         0.0432
_refine_ls_wR_factor_obs         0.0429
_reflns_number_observed          1687
_reflns_number_total             1744
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            ha1140.cif
_cod_data_source_block           jim2
_cod_depositor_comments
;
 Moving the _atom_type_scat_source data item into the _atom_type loop.
 All entries of the loop were assumed to have the same _atom_type_scat_source
 data item value.

 Antanas Vaitkus,
 2017-01-11

 Moving the _atom_type_scat_dispersion_real and
 _atom_type_scat_dispersion_imag data items into the _atom_type
 loop.

 Antanas Vaitkus,
 2017-01-11
;
_cod_original_cell_volume        1066.44
_cod_database_code               2003784