Intermolecular Interactions of Trichloromethyl Group in the Crystal State, the Case of 2-Trichloromethyl-3H-4-quinazoline Polymorphs and 1-Methyl-2-trichloroacetylpyrrole–Hirshfeld Surface Analysis of Chlorine Halogen Bonding
Rybarczyk-Pirek, Agnieszka J.; Chęcińska, Lilianna; Małecka, Magdalena; Wojtulewski, Sławomir; Crystal Growth & Design 13 (2013) 3913–; doi:10.1021/cg400584w

data_4508130
_publ_section_title
;
 Intermolecular Interactions of Trichloromethyl Group in the Crystal
 State, the Case of 2-Trichloromethyl-3H-4-quinazoline Polymorphs and
 1-Methyl-2-trichloroacetylpyrrole--Hirshfeld Surface Analysis of Chlorine
 Halogen Bonding
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3913
_journal_paper_doi               10.1021/cg400584w
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C9 H5 Cl3 N2 O'
_chemical_formula_weight         263.50
_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           SHELXL-97
_cell_angle_alpha                97.45(3)
_cell_angle_beta                 103.80(3)
_cell_angle_gamma                110.22(3)
_cell_formula_units_Z            4
_cell_length_a                   9.961(2)
_cell_length_b                   10.440(2)
_cell_length_c                   11.012(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1014.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_source         'synchrotron Doris III'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.60000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0085
_diffrn_reflns_limit_h_max       12
_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       0
_diffrn_reflns_number            4372
_diffrn_reflns_theta_full        22.61
_diffrn_reflns_theta_max         22.61
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0168(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0331P)^2^+0.6132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                4330
_reflns_number_total             4372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400584w_si_002.cif
_cod_data_source_block           1-tric
_cod_original_cell_volume        1015.0(4)
_cod_database_code               4508130