Nguyen Thi Ngoc Tam; Guillaume Magueur; Michèle Ourévitch; Benoit Crousse; Jean-Pierre Bégué; Danièle Bonnet-Delpon; Journal of Organic Chemistry 70 (2005) 699–702; doi:10.1021/jo0485233

data_4020041
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              699
_journal_page_last               702
_journal_paper_doi               10.1021/jo0485233
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C13 H15 F3 N1 O2'
_chemical_formula_sum            'C13 H15 F3 N O2'
_chemical_formula_weight         665.9
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.59(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.892(2)
_cell_length_b                   7.1872(8)
_cell_length_c                   11.873(3)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    295
_cell_measurement_theta_max      17.6
_cell_measurement_theta_min      3.5
_cell_volume                     665.9(3)
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4147
_diffrn_reflns_theta_full        20.620
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.610
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  NaN
_exptl_absorpt_correction_T_min  NaN
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' parallelepiped '
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.27
_refine_ls_goodness_of_fit_ref   1.0238
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1145
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.000113
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.653 0.604 0.299
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1116
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0811
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1145
_reflns_number_total             1625
_reflns_threshold_expression     I>2.00u(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C13 H15 F3 N1 O2'
_cod_database_code               4020041