3,5-Dinitro-4-(4-trifluoromethylphenoxy)toluene, Conformationally Related to Thyroid Hormones
McKinney, J. D.; Agarwal, S. C.; Padgett, W. T.; Lambert, G. R.; Singh, P.; Nesnow, S.; Acta Crystallographica Section C Crystal Structure Communications 51 (1995) 428–; doi:10.1107/S0108270194005305

data_2019337
_publ_section_title
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 3,5-Dinitro-4-(4-trifluoromethylphenoxy)toluene, Conformationally Related
 to Thyroid Hormones
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              428
_journal_paper_doi               10.1107/S0108270194005305
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H9 F3 N2 O5'
_chemical_formula_sum            'C14 H9 F3 N2 O5'
_chemical_formula_weight         342.24
_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                 109.8(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.397(5)
_cell_length_b                   8.277(4)
_cell_length_c                   15.169(6)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    298
_cell_measurement_theta_max      10
_cell_measurement_theta_min      8
_cell_volume                     1464(3)
_diffrn_measurement_device       'Siemens R3m/\m'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4059
_diffrn_reflns_theta_max         29
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.14
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_description       plates
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       3.1E-6(6)
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   2.0
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     245
_refine_ls_number_reflns         1653
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.6
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.069
_reflns_number_observed          1653
_reflns_number_total             3893
_reflns_observed_criterion       F~o~>=6\s(F~o~)
_cod_data_source_file            cr1115sup1.cif
_cod_data_source_block           cr1115a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.005F^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) +
0.005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1464.0(10)
_cod_database_code               2019337