Characterization of Complicated New Polymorphs of Chlorothalonil by X-ray Diffraction and Computer Crystal Structure Prediction
Maryjane Tremayne; Leanne Grice; James C. Pyatt; Colin C. Seaton; Benson M. Kariuki; Helen H. Y. Tsui; Sarah L. Price; Julian C. Cherryman; Journal of the American Chemical Society 126 (2004) 7071–7081; doi:10.1021/ja0498235

data_4112654
_publ_section_title
;
 Characterization of Complicated New Polymorphs of Chlorothalonil by X-ray
 Diffraction and Computer Crystal Structure Prediction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7071
_journal_page_last               7081
_journal_paper_doi               10.1021/ja0498235
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C8 Cl4 N2'
_chemical_formula_sum            'C8 Cl4 N2'
_chemical_formula_weight         265.90
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 109.448(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   13.591(2)
_cell_length_b                   6.3033(9)
_cell_length_c                   18.429(3)
_cell_measurement_reflns_used    5698
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.17
_cell_volume                     1488.7(4)
_computing_cell_refinement       'MSC software'
_computing_data_collection       'MSC software'
_computing_data_reduction        'MSC software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Rigaku R-axis IIc'
_diffrn_measurement_method       'Image plate scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10823
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       needle
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6427
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+2.8725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                5698
_reflns_number_total             6427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0498235si20040111_041330_2.cif
_cod_data_source_block           form3
_cod_original_cell_volume        1488.6(4)
_cod_database_code               4112654