Dimeric Hydrogen-Bonded Structure of Bis(3-fluorophenylmethine)carbonohydrazide
Meyers, C. Y.; Kolb, V. M.; Robinson, P. D.; Acta Crystallographica Section C 51 (1995) 775–777; doi:10.1107/S0108270194011492

data_2003327
_publ_section_title
;
 Dimeric Hydrogen-Bonded Structure of
 Bis(3-fluorophenylmethine)carbonohydrazide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              775
_journal_page_last               777
_journal_paper_doi               10.1107/S0108270194011492
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C15 H12 F2 N4 O'
_chemical_formula_sum            'C15 H12 F2 N4 O'
_chemical_formula_weight         302.28
_chemical_name_systematic
;
carbonic dihydrazide, bis(3-fluorophenylmethylene)-
;
_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                100.90(1)
_cell_angle_beta                 92.99(1)
_cell_angle_gamma                86.71(1)
_cell_formula_units_Z            2
_cell_length_a                   7.805(1)
_cell_length_b                   15.157(2)
_cell_length_c                   6.094(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      8.7
_cell_volume                     706.12(18)
_computing_cell_refinement       ' MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
;
TEXSAN PROCESS (Molecular Structure Corporation, 1985)
;
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC5S diffractometer'
_diffrn_measurement_method       '\w (rate 3\% min^-1^ in \w)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         x-ray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2684
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       fragment
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       0.42E-5(7)
_refine_ls_extinction_method
;
Zachariasen (1967), Type II, Gaussian isotropic
;
_refine_ls_goodness_of_fit_obs   1.92
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         1814
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          1814
_reflns_number_total             2483
_reflns_observed_criterion       '[I > 1.5\s(I)]'
_cod_data_source_file            cr1090.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        706.1(4)
_cod_database_code               2003327