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_2018208
_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 H7 Cl4 N3'
_chemical_formula_moiety         'C9 H7 Cl4 N3'
_chemical_formula_sum            'C9 H7 Cl4 N3'
_chemical_formula_weight         298.98
_chemical_melting_point          386
_chemical_name_common
;
 trichloromethylimidoyl-4-chlorobenzamidine
;
_chemical_name_systematic
;
4-chloro-<i>N</i>'-(2,2,2-trichloroethanimidoyl)benzene-1-carboximidamide
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.031(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.762(2)
_cell_length_b                   22.711(8)
_cell_length_c                   9.713(4)
_cell_measurement_reflns_used    9122
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.36
_cell_volume                     1221.6(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 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD 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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16666
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.353
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2803
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0382P)^2^+2.1126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                2248
_reflns_number_total             2803
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3005.cif
_cod_data_source_block           III
_cod_original_cell_volume        1221.7(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018208
_cod_database_fobs_code          2018208