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

data_2011967
_publ_section_title
;
 5-Cyanotropolone and 5-nitrotropolone
;
_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_moiety         'C7 H5 N O4'
_chemical_formula_sum            'C7 H5 N O4'
_chemical_formula_weight         167.12
_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                90.751(14)
_cell_angle_beta                 104.796(8)
_cell_angle_gamma                94.410(13)
_cell_formula_units_Z            4
_cell_length_a                   7.5701(10)
_cell_length_b                   14.496(3)
_cell_length_c                   6.4945(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      10.8
_cell_volume                     686.61(19)
_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., 1997)'
_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  .0092
_diffrn_reflns_av_sigmaI/netI    .0242
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3438
_diffrn_reflns_theta_full        .50
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        .5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .136
_exptl_absorpt_correction_T_max  .969
_exptl_absorpt_correction_T_min  .914
_exptl_absorpt_correction_type   \y
_exptl_absorpt_process_details   'via \y scans (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .23
_refine_diff_density_max         .288
_refine_diff_density_min         -.177
_refine_ls_extinction_coef       .141(9)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          .0616
_refine_ls_R_factor_gt           .0388
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+0.1579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1191
_reflns_number_gt                2493
_reflns_number_total             3309
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1319.cif
_cod_data_source_block           II
_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        686.7(2)
_cod_database_code               2011967
_cod_database_fobs_code          2011967