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_4112653
_publ_contact_author
;
Dr. M. Tremayne,
School of Chemical Sciences,
University of Birmingham,
Edgbaston, Birmingham, B15 2TT, UK
;
_publ_contact_author_email       M.Tremayne@bham.ac.uk
_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
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.278(4)
_cell_length_b                   9.278(4)
_cell_length_c                   10.093(3)
_cell_measurement_reflns_used    183
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      3.24
_cell_volume                     752.4(5)
_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_measurement_device       '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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       2997
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1464
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       plate
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.176
_refine_ls_goodness_of_fit_obs   1.183
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         186
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.167
_refine_ls_restrained_S_obs      1.174
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_obs          0.0609
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+2.3967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1451
_refine_ls_wR_factor_obs         0.1447
_reflns_number_observed          183
_reflns_number_total             186
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0498235si20040111_041330_1.cif
_cod_data_source_block           form2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+2.3967P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+2.3967P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        752.5(5)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4112653