(<i>Z</i>)-4,6-Dichloro-<i>N</i>-(4-chlorophenyl)quinoline-3-carbimidoyl chloride
Weil, Matthias; Siebert, David Chan Bodin; Schnürch, Michael; IUCrData 2 (2017) x170274–; doi:10.1107/S2414314617002747

data_1545305
_publ_section_title
;
 (<i>Z</i>)-4,6-Dichloro-<i>N</i>-(4-chlorophenyl)quinoline-3-carbimidoyl
 chloride
;
_journal_coeditor_code           BT4044
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170274
_journal_paper_doi               10.1107/S2414314617002747
_journal_volume                  2
_journal_year                    2017
_chemical_formula_moiety         'C16 H8 Cl4 N2'
_chemical_formula_sum            'C16 H8 Cl4 N2'
_chemical_formula_weight         370.04
_chemical_name_systematic
;
(<i>Z</i>)-4,6-Dichloro-<i>N</i>-(4-chlorophenyl)quinoline-3-carbimidoyl
chloride
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                64.259(4)
_cell_angle_beta                 72.322(5)
_cell_angle_gamma                64.093(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2595(14)
_cell_length_b                   9.9204(15)
_cell_length_c                   10.1731(15)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.906
_cell_measurement_theta_min      2.245
_cell_volume                     749.6(2)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.956
_diffrn_reflns_theta_min         2.245
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  .746
_exptl_absorpt_correction_T_min  .689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+0.2338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                3750
_reflns_number_total             4335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4044sup1.cif
_cod_data_source_block           I
_cod_database_code               1545305
_cod_database_fobs_code          1545305
_shelx_estimated_absorpt_t_min   0.799
_shelx_estimated_absorpt_t_max   0.962
_shelx_hkl_checksum              81083
_shelx_res_checksum              60948