A New Analogue of Nifurtimox
Caracelli, I.; Stamato, F. M. L. G.; Mester, B.; Paulino, M.; Cerecetto, H.; Acta Crystallographica Section C 52 (1996) 1281–1282; doi:10.1107/S0108270195015824

data_2004866
_publ_section_title
;
 A New Analogue of Nifurtimox
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1281
_journal_page_last               1282
_journal_paper_doi               10.1107/S0108270195015824
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C7 H5 N5 O3'
_chemical_formula_weight         207.15
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.952(2)
_cell_length_b                   6.255(1)
_cell_length_c                   11.708(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292
_cell_measurement_theta_max      22
_cell_measurement_theta_min      10
_cell_volume                     875.3(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1340
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        +-0.7
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep yellow'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.68
_refine_ls_hydrogen_treatment    'H atoms: U~iso~ = 0.064(4)\%A^2^'
_refine_ls_number_parameters     92
_refine_ls_number_reflns         950
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(|F~o~|)+0.0004|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0449
_reflns_number_observed          721
_reflns_number_total             1027
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1142.cif
_cod_data_source_block           cr1142a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(|F~o~|)+0.0004|F~o~|^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~o~|)+0.0004|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        875.3(4)
_cod_database_code               2004866