5-Bromo-2-(2-nitroethenyl)furan
Pomés, R.; Duque, J.; Novoa, H.; Castañedo, N.; Toscano, A.; Acta Crystallographica Section C 51 (1995) 1368–1369; doi:10.1107/S0108270194012394

data_2003645
_publ_section_title
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 5-Bromo-2-(2-nitroethenyl)furan
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1368
_journal_page_last               1369
_journal_paper_doi               10.1107/S0108270194012394
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'recrystallization from ethanol'
_chemical_formula_sum            'C6 H4 Br N O3'
_chemical_formula_weight         218.01
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 108.45(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.370(1)
_cell_length_b                   10.919(2)
_cell_length_c                   9.887(1)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.86
_cell_volume                     754.74(19)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1411
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.3
_exptl_absorpt_correction_T_max  1.200
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.779
_refine_ls_extinction_coef       3E-7(2)
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.61
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     101
_refine_ls_number_reflns         776
_refine_ls_R_factor_obs          0.05
_refine_ls_shift/esd_max         0.0363
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.001600F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.06
_reflns_number_observed          776
_reflns_number_total             1305
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cr1140.cif
_cod_data_source_block           cr1140a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.001600F^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) +
0.001600F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        754.7(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003645