5-Cyanotropolone and 5-nitrotropolone
Kubo, Kanji; Yamamoto, Emi; Mori, Akira; Acta Crystallographica Section C 57 (2001) 611–613; doi:10.1107/S0108270101002463

data_2011966
_publ_section_title
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 5-Cyanotropolone and 5-nitrotropolone
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              611
_journal_page_last               613
_journal_paper_doi               10.1107/S0108270101002463
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C8 H5 N O2'
_chemical_formula_weight         147.13
_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           SHELXL-97
_cell_angle_alpha                90.805(9)
_cell_angle_beta                 99.905(7)
_cell_angle_gamma                94.116(8)
_cell_formula_units_Z            2
_cell_length_a                   7.1995(5)
_cell_length_b                   12.6309(14)
_cell_length_c                   3.7913(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.4
_cell_measurement_theta_min      6.8
_cell_volume                     338.63(5)
_computing_cell_refinement       ' CAD-4 Software'
_computing_data_collection       ' CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        ' MolEN (Fair, 1990)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    ' SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .000
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_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     .71073
_diffrn_reflns_av_R_equivalents  .0110
_diffrn_reflns_av_sigmaI/netI    .0195
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1854
_diffrn_reflns_theta_full        .50
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .106
_exptl_absorpt_correction_T_max  .986
_exptl_absorpt_correction_T_min  .918
_exptl_absorpt_correction_type   \y
_exptl_absorpt_process_details   'via \y scans (North et al.,, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             152
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .13
_refine_diff_density_max         .276
_refine_diff_density_min         -.142
_refine_ls_extinction_coef       .120(17)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          .0502
_refine_ls_R_factor_gt           .0361
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+0.0600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1063
_reflns_number_gt                1311
_reflns_number_total             1611
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1319.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 
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_cod_database_code               2011966
_cod_database_fobs_code          2011966