2-(5-Nitro-2-styryl-1-imidazolyl)ethanol
Olszak, Tomasz A.; Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.; Acta Crystallographica Section C 50 (1994) 921–922; doi:10.1107/S0108270193012533

data_2009799
_publ_section_title
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 2-(5-Nitro-2-styryl-1-imidazolyl)ethanol
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              921
_journal_page_last               922
_journal_paper_doi               10.1107/S0108270193012533
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'C13 H13 N3 O3 '
_chemical_formula_moiety         'C13 H13 N3 O3 '
_chemical_formula_sum            'C13 H13 N3 O3'
_chemical_formula_weight         259.26
_chemical_name_systematic
;
2-(5-nitro-2-styryl-1-imidazolyl)ethanol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0880(10)
_cell_length_b                   7.1160(10)
_cell_length_c                   24.935(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      10.38
_cell_volume                     1252.8(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'PLUTON93 (Spek, 1993)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5956
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .0937
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.3745
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.9702
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_R_factor_obs          0.0361
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0577
_reflns_number_observed          2014
_reflns_number_total             2879
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            na1069.cif
_cod_data_source_block           Y
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.003F^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) +
0.003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 H13 N3 O3 '
_cod_database_code               2009799