Two Cyanacrylamides
Pomés Hernández, R.; Duque Rodriguez, J.; Villena Rodriguez, R.; Soriano Garcia, M.; Acta Crystallographica Section C 51 (1995) 1575–1577; doi:10.1107/S0108270194000442

data_2003728
_publ_section_title
;
 Two Cyanacrylamides
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1575
_journal_page_last               1577
_journal_paper_doi               10.1107/S0108270194000442
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Recrystallized from ethanol'
_chemical_formula_sum            'C8 H6 N2 O2'
_chemical_formula_weight         162
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                93.86(2)
_cell_angle_beta                 97.61(2)
_cell_angle_gamma                103.52(3)
_cell_formula_units_Z            2
_cell_length_a                   9.876(3)
_cell_length_b                   10.325(4)
_cell_length_c                   3.870(8)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      0
_cell_volume                     378.3(8)
_diffrn_measurement_device       'Nicolet R3 four-circle'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            949
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       'Transparent, prismatic'
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_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.0
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_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     144
_refine_ls_number_reflns         804
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^F + 0.0001F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          1020
_reflns_number_total             804
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1059.cif
_cod_data_source_block           ab1060a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^F + 0.0001F^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^F +
0.0001F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        378.3(4)
_cod_database_code               2003728