2-Fluoro-6-iodobenzonitrile
Britton, Doyle; Acta Crystallographica Section E 57 (2001) o702–o704; doi:10.1107/S1600536801010923

data_2200516
_publ_section_title
;
 2-Fluoro-6-iodobenzonitrile
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o702
_journal_page_last               o704
_journal_paper_doi               10.1107/S1600536801010923
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C7 H3 F I N'
_chemical_formula_weight         247.00
_chemical_name_systematic        2-fluoro-6-iodobenzonitrile
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'SHELXTL plus manual additions'
_cell_angle_alpha                82.232(2)
_cell_angle_beta                 82.359(2)
_cell_angle_gamma                62.242(2)
_cell_formula_units_Z            4
_cell_length_a                   8.0270(8)
_cell_length_b                   8.0435(8)
_cell_length_c                   13.8493(13)
_cell_measurement_reflns_used    4333
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      4.0
_cell_volume                     781.52(13)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type  'Siemens SMART area detector diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0421
_diffrn_reflns_av_sigmaI/netI    .0636
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5149
_diffrn_reflns_theta_full        24.88
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.035
_exptl_absorpt_correction_T_max  .67
_exptl_absorpt_correction_T_min  .23
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS;   Sheldrick, 1996;   Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             456
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.487
_refine_ls_extinction_coef       .0042(9)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   .984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .984
_refine_ls_R_factor_all          .0485
_refine_ls_R_factor_gt           .0433
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0625P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1093
_reflns_number_gt                2241
_reflns_number_total             2689
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om6026.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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        781.52(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2200516
_cod_database_fobs_code          2200516