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_4508131
_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            'C7 H6 Cl3 N O'
_chemical_formula_weight         226.48
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3820(13)
_cell_length_b                   11.442(2)
_cell_length_c                   12.786(3)
_cell_measurement_temperature    100(2)
_cell_volume                     933.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sychrotron Doris 3'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.60000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2059
_diffrn_reflns_theta_full        22.60
_diffrn_reflns_theta_max         22.60
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.5670
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0186
_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^)+(0.0222P)^2^+0.2742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                2059
_reflns_number_total             2059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400584w_si_002.cif
_cod_data_source_block           2
_cod_database_code               4508131