<i>N</i>-(5-Nitro-2-pyrrolidinylphenyl)trifluoroacetamide
Yanes, C.; Torres, M.; López-Rodríguez, M.; Núñez, P.; Brito, I.; Acta Crystallographica Section C 53 (1997) 492–493; doi:10.1107/S0108270196014679

data_2006067
_publ_section_title
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 <i>N</i>-(5-Nitro-2-pyrrolidinylphenyl)trifluoroacetamide
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              492
_journal_page_last               493
_journal_paper_doi               10.1107/S0108270196014679
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C12 H12 F3 N3 O3'
_chemical_formula_moiety         'C12 H12 F3 N3 O3'
_chemical_formula_sum            'C12 H12 F3 N3 O3'
_chemical_formula_weight         303.24
_space_group_IT_number           14
_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           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90
_cell_angle_beta                 100.2(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.192(3)
_cell_length_b                   19.278(5)
_cell_length_c                   16.952(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      8
_cell_volume                     2635(2)
_diffrn_measurement_device       'Siemens AED'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54055
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4238
_diffrn_reflns_theta_max         60.04
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.316
_refine_ls_extinction_coef       0.0047(4)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_obs   0.635
_refine_ls_hydrogen_treatment    'H atoms not refined, except for H1 and H1B'
_refine_ls_number_parameters     389
_refine_ls_number_reflns         3928
_refine_ls_R_factor_obs          0.0446
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.158P)^2^+3.0996P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1370
_reflns_number_observed          3258
_reflns_number_total             3928
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1209.cif
_cod_data_source_block           ka1209a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w =
1/[\s^2^(Fo^2^)+(0.158P)^2^+3.0996P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.158P)^2^+3.0996P] where P = (Fo^2^+2Fc^2^)/3'.

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               2006067