Structural studies on monofluorinated derivatives of the phytohormone indole-3-acetic acid (auxin)
Antolić, A.; Kojić-Prodić, B.; Tomić, S.; Nigović, B.; Magnus, V.; Cohen, J. D.; Acta Crystallographica Section B 52 (1996) 651–661; doi:10.1107/S0108768195016302

data_2101562
_publ_section_title
;
 Structural studies on monofluorinated derivatives of the phytohormone
 indole-3-acetic acid (auxin)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              651
_journal_page_last               661
_journal_paper_doi               10.1107/S0108768195016302
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H8 F N O2'
_chemical_formula_weight         193.18
_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           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.0
_cell_angle_beta                 117.28(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   19.284(5)
_cell_length_b                   5.083(4)
_cell_length_c                   9.939(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      17
_cell_measurement_theta_min      6
_cell_volume                     865.9(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1806
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.11
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.91
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     159
_refine_ls_number_reflns         729
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.092
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = k/[\s^2^(F~o~) + gF~o~^2^] where g = 0.000100'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          729
_reflns_number_total             1302
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            se0185.cif
_cod_data_source_block           se0185b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = k/[\s^2^(F~o~) + gF~o~^2^]
where g = 0.000100' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = k/[\s^2^(F~o~) + gF~o~^2^] where g = 0.000100'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        865.90(10)
_cod_original_formula_sum        'C10 H8 F1 N1 O2'
_cod_database_code               2101562