1-(4-Bromophenyl)-2-fluoroethanone (2,4-Dinitrophenyl)hydrazone Containing a Particularly Short Fluorine–Hydrogen Bond
Borwick, S. J.; Howard, J. A. K.; Lehmann, C. W.; O'Hagan, D.; Acta Crystallographica Section C 53 (1997) 124–126; doi:10.1107/S0108270196013133

data_2005869
_publ_section_title
;
 1-(4-Bromophenyl)-2-fluoroethanone (2,4-Dinitrophenyl)hydrazone
 Containing a Particularly Short Fluorine--Hydrogen Bond
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              124
_journal_page_last               126
_journal_paper_doi               10.1107/S0108270196013133
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C14 H10 Br F N4 O4'
_chemical_formula_weight         397.17
_chemical_name_systematic
;
     1-(4-bromophenyl)-2-fluoroethanone (2,4-dinitrophenyl)hydrazone
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.366(1)
_cell_length_b                   7.3869(7)
_cell_length_c                   29.892(3)
_cell_measurement_reflns_used    274
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      19.09
_cell_volume                     2951.3(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996b)'
_computing_data_reduction        'SAINT (Siemens, 1996a)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Siemens SMART-CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19823
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        'data 99.5% complete at \q~max~'
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.826
_exptl_absorpt_correction_T_max  0.8011
_exptl_absorpt_correction_T_min  0.5260
_exptl_absorpt_correction_type
'by integration from crystal shape (SHELXTL XPREP; Sheldrick, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       slab
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.786
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.211
_refine_ls_goodness_of_fit_obs   1.215
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3375
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.224
_refine_ls_restrained_S_obs      1.212
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_obs          0.0373
_refine_ls_shift/esd_max         0.039
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0228P)^2^+4.2451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0857
_refine_ls_wR_factor_obs         0.0771
_reflns_number_observed          2830
_reflns_number_total             3382
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1178.cif
_cod_data_source_block           abs
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0228P)^2^+4.2451P] 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^)+(0.0228P)^2^+4.2451P] 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        2951.4(5)
_cod_database_code               2005869