Five related <i>N</i>'-(2,2,2-trichloroethanimidoyl)benzene-1-carboximidamides
Boeré, René T.; Roemmele, Tracey L.; Suduweli Kondage, Savini; Zhou, Jiamin; Parvez, Masood; Acta Crystallographica Section C 67 (2011) o273–o277; doi:10.1107/S0108270111023985

data_2018207
_publ_section_title
;
 Five related
 <i>N</i>'-(2,2,2-trichloroethanimidoyl)benzene-1-carboximidamides
;
_journal_coeditor_code           YP3005
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o273
_journal_page_last               o277
_journal_paper_doi               10.1107/S0108270111023985
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C9 H8 Cl3 N3'
_chemical_formula_moiety         'C9 H8 Cl3 N3'
_chemical_formula_sum            'C9 H8 Cl3 N3'
_chemical_formula_weight         264.53
_chemical_melting_point          342
_chemical_name_common
;
 trichloromethylimidoylbenzamidine
;
_chemical_name_systematic
;
<i>N</i>'-(2,2,2-trichloroethanimidoyl)benzene-1-carboximidamide
;
_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           SHELXL97
_cell_angle_alpha                85.5518(12)
_cell_angle_beta                 86.5092(12)
_cell_angle_gamma                81.5436(11)
_cell_formula_units_Z            6
_cell_length_a                   10.2999(3)
_cell_length_b                   10.9423(3)
_cell_length_c                   15.6902(4)
_cell_measurement_reflns_used    14588
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      1.30
_cell_volume                     1741.67(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>, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14588
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.8756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.492
_refine_ls_extinction_coef       0.0229(19)
_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   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7908
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0773P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                4900
_reflns_number_total             7908
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3005.cif
_cod_data_source_block           II
_cod_database_code               2018207
_cod_database_fobs_code          2018207