(<i>Z</i>)-2,2,2-Trichloro-<i>N</i>^2^-cyanoacetamidine
Baker, A. Elizabeth; Boeré, René T.; Acta Crystallographica Section E 65 (2009) o2134–o2135; doi:10.1107/S1600536809031079

data_2223224
_publ_section_title
;
 (<i>Z</i>)-2,2,2-Trichloro-<i>N</i>^2^-cyanoacetamidine
;
_journal_coeditor_code           WN2341
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2134
_journal_page_last               o2135
_journal_paper_doi               10.1107/S1600536809031079
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C3 H2 Cl3 N3'
_chemical_formula_moiety         'C3 H2 Cl3 N3'
_chemical_formula_sum            'C3 H2 Cl3 N3'
_chemical_formula_weight         186.43
_chemical_melting_point          441
_chemical_name_systematic
;
(<i>Z</i>)-2,2,2-Trichloro-<i>N</i>^2^-cyanoacetamidine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.1220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5388(4)
_cell_length_b                   6.6127(4)
_cell_length_c                   18.4727(12)
_cell_measurement_reflns_used    4497
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.21
_cell_volume                     673.89(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Molybdenum
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7459
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.7695
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.267
_refine_ls_extinction_coef       0.0231(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0247P)^2^+0.2765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                1479
_reflns_number_total             1552
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2341.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223224
_cod_database_fobs_code          2223224