An absolute structure template for a unique voltage-gated sodium channel binding site
Palmer, Rex A.; Potter, Brian S.; Leach, Michael J.; Jenkins, Terence C.; Chowdhry, Babur Z.; MedChemComm 1 (2010) 45–; doi:10.1039/c0md00043d

data_7113092
_publ_section_title
;
 An absolute structure template for a unique voltage-gated sodium channel
 binding site
;
_journal_issue                   1
_journal_name_full               MedChemComm
_journal_page_first              45
_journal_paper_doi               10.1039/c0md00043d
_journal_volume                  1
_journal_year                    2010
_chemical_formula_moiety         'C11 H9 Cl3 F N4 C H3 S O3'
_chemical_formula_sum            'C12 H12 Cl3 F N4 O3 S'
_chemical_formula_weight         417.66
_chemical_melting_point          ?
_chemical_name_common            'BW203W92 S-enantiomer'
_space_group_IT_number           1
_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
_cell_angle_alpha                74.91(3)
_cell_angle_beta                 87.69(3)
_cell_angle_gamma                89.83(3)
_cell_formula_units_Z            2
_cell_length_a                   7.716(2)
_cell_length_b                   8.120(2)
_cell_length_c                   13.719(3)
_cell_measurement_reflns_used    6456
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.60
_cell_volume                     829.2(4)
_computing_cell_refinement       Denzo
_computing_data_collection
;
Collect Data collection and processing user interface:
Collect: Data collection software, R. Hooft, Nonius B.V.(1998)
;
_computing_data_reduction        Denzo
_computing_molecular_graphics    'WinGX (Farrugia, 1998)'
_computing_publication_material  SHELX97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX-S (Sheldrick, 1986)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean '0.5 deg'
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Denzo,Z. Otwinowski and W. Minor (1997)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.1655
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6456
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        NA
_diffrn_standards_interval_count NA
_diffrn_standards_interval_time  NA
_diffrn_standards_number         NA
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   SORTAV
_exptl_absorpt_process_details
;
SORTAV absorption correction software package:
R.H. Blessing (1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.10(9)
_refine_ls_extinction_coef       0.0070(12)
_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   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5302
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                3177
_reflns_number_total             5302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0md00043d.txt
_cod_data_source_block           BW203W92(SpaceGrpoupP1)
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        829.2(3)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7113092