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_2003727
_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_formula_sum            'C11 H12 N2 O2'
_chemical_formula_weight         204
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 98.94(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.083(2)
_cell_length_b                   15.551(6)
_cell_length_c                   13.647(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      3
_cell_volume                     1065.6(7)
_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  0.04
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1685
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.19
_refine_ls_goodness_of_fit_obs   3.16
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     234
_refine_ls_number_reflns         1095
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          1095
_reflns_number_total             1685
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1059.cif
_cod_data_source_block           ab1059a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0001F^2^]' 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^(F)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003727