2'-[1-(4-Fluorophenyl)ethyl]isonicotino-κ<i>N</i>-hydrazide–Cyanoborane
Bruno, Giuseppe; Maccari, Rosanna; Nicoló, Francesco; Ottaná, Rosaria; Panzalorto, Manuela; Scopelliti, Rosario; Vigorita, Maria Gabriella; Acta Crystallographica Section C 54 (1998) 1038–1040; doi:10.1107/S0108270198001681

data_2007455
_publ_section_title
;
 2'-[1-(4-Fluorophenyl)ethyl]isonicotino-\k<i>N</i>-hydrazide--Cyanoborane
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1038
_journal_page_last               1040
_journal_paper_doi               10.1107/S0108270198001681
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C15 H16 B F N4 O'
_chemical_formula_sum            'C15 H16 B F N4 O'
_chemical_formula_weight         298.13
_chemical_name_systematic
;
2'-[1-(4-Fluorophenyl)ethyl]isonicotino-\kN-hydrazide--Cyanoborane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.57(4)
_cell_angle_beta                 92.83(3)
_cell_angle_gamma                99.74(3)
_cell_formula_units_Z            2
_cell_length_a                   7.049(2)
_cell_length_b                   7.492(4)
_cell_length_c                   15.077(6)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      5
_cell_volume                     783.3(6)
_computing_cell_refinement       P3/V
_computing_data_collection       'P3/V (Siemens,1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'XPW (Siemens, 1996)'
_computing_publication_material  'PARST97 (Nardelli, 1995) and SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w-2\q
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.075
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3011
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        1.31
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.199
_refine_ls_extinction_coef       0.029(7)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   0.820
_refine_ls_goodness_of_fit_obs   1.193
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_restrained_S_obs      1.193
_refine_ls_R_factor_all          0.152
_refine_ls_R_factor_obs          .063
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1043P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.187
_refine_ls_wR_factor_obs         .152
_reflns_number_observed          1066
_reflns_number_total             2768
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1320.cif
_cod_data_source_block           vigor
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1043P)^2^] 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^)+(0.1043P)^2^]
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        783.3(5)
_cod_database_code               2007455