#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/19/2001921.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001921
loop_
_publ_author_name
'Van Meervelt, L.'
_publ_section_title
;
 Structure of N-(3-phthalimidooxypropyl)trifluoroacetamide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              624
_journal_page_last               626
_journal_paper_doi               10.1107/S0108270192010473
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H11 F3 N2 O4'
_chemical_formula_weight         316.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 111.210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.800(2)
_cell_length_b                   4.9850(10)
_cell_length_c                   18.875(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    289
_cell_measurement_theta_max      38
_cell_measurement_theta_min      6
_cell_volume                     1385.9(4)
_diffrn_measurement_device       'Siemens P4-PC'
_diffrn_measurement_method       2θ/θ
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1509
_diffrn_reflns_theta_max         50.45
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.18
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment    'H atoms: riding model, fixed U'
_refine_ls_number_parameters     199
_refine_ls_number_reflns         924
_refine_ls_R_factor_obs          0.0459
_refine_ls_shift/esd_max         0.203
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.008F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0506
_reflns_number_observed          924
_reflns_number_total             1444
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            ab1028.cif
_cod_data_source_block           ab1028_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.008F^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)+0.008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1386.0(3)
_cod_database_code               2001921
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .2728(3) .0437(9) .3842(2) .051(2)
C(2) .2869(4) -.1408(12) .3345(3) .051(3)
C(3) .3828(3) -.0913(11) .3421(3) .043(2)
C(4) .4328(4) -.2142(12) .3055(3) .061(3)
C(5) .5205(4) -.1269(14) .3222(4) .073(3)
C(6) .5564(4) .0774(14) .3734(4) .071(3)
C(7) .5052(4) .2034(12) .4102(3) .063(3)
C(8) .4180(3) .1131(10) .3933(3) .044(2)
C(9) .3459(3) .2085(12) .4211(3) .050(2)
O(1) .1894(2) .0764(7) .3909(2) .056(2)
O(2) .2319(3) -.2992(9) .2979(2) .072(2)
O(9) .3478(2) .3869(8) .4649(2) .074(2)
C(10) .1809(3) -.1178(12) .4447(3) .063(3)
C(11) .0834(3) -.1074(12) .4384(3) .062(3)
C(12) .0192(3) -.2037(11) .3623(3) .058(3)
N(13) -.0749(3) -.1952(9) .3582(2) .053(2)
C(14) -.1203(3) -.4119(13) .3597(3) .049(3)
C(15) -.2153(4) -.3647(12) .3594(4) .059(3)
O(14) -.0931(3) -.6402(8) .3644(3) .090(2)
F(1) -.2755(2) -.5044(8) .3055(2) .108(2)
F(2) -.2421(2) -.1163(7) .3503(2) .095(2)
F(3) -.2227(2) -.4471(9) .4225(2) .113(2)
H(4A) .4077 -.3556 .2695 ?
H(5A) .5576 -.2095 .2977 ?
H(6A) .6179 .1337 .3839 ?
H(7A) .5297 .3469 .4457 ?
H(10A) .1956 -.2940 .4322 ?
H(10B) .2203 -.0721 .4953 ?
H(11A) .0761 -.2188 .4773 ?
H(11B) .0684 .0745 .4457 ?
H(12A) .0344 -.3851 .3547 ?
H(12B) .0257 -.0912 .3233 ?
H(13A) -.0861 -.0055 .3544 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) N(1) C(9) 115.1(5) yes
C(9) N(1) O(1) 122.4(5) yes
N(1) C(2) O(2) 124.6(6) yes
C(2) C(3) C(4) 129.0(5) yes
C(4) C(3) C(8) 121.7(5) yes
C(4) C(5) C(6) 121.4(7) yes
C(6) C(7) C(8) 116.8(5) yes
C(3) C(8) C(9) 108.5(4) yes
N(1) C(9) C(8) 103.8(5) yes
C(8) C(9) O(9) 129.9(5) yes
O(1) C(10) C(11) 106.0(4) no
C(11) C(12) N(13) 111.3(5) no
N(13) C(14) C(15) 115.1(5) no
C(15) C(14) O(14) 118.1(5) no
C(14) C(15) F(2) 115.0(5) no
C(14) C(15) F(3) 111.3(4) no
F(2) C(15) F(3) 106.7(6) no
C(2) N(1) O(1) 122.2(4) yes
N(1) C(2) C(3) 103.4(4) yes
C(3) C(2) O(2) 132.0(6) yes
C(2) C(3) C(8) 109.2(5) yes
C(3) C(4) C(5) 117.4(5) yes
C(5) C(6) C(7) 121.2(6) yes
C(3) C(8) C(7) 121.5(5) yes
C(7) C(8) C(9) 130.0(5) yes
N(1) C(9) O(9) 126.3(6) yes
N(1) O(1) C(10) 108.7(3) yes
C(10) C(11) C(12) 112.4(5) no
C(12) N(13) C(14) 122.2(5) no
N(13) C(14) O(14) 126.7(5) no
C(14) C(15) F(1) 111.1(6) no
F(1) C(15) F(2) 107.0(4) no
F(1) C(15) F(3) 105.1(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(2) 1.389(8) yes
N(1) O(1) 1.377(6) yes
C(2) O(2) 1.192(6) yes
C(3) C(8) 1.375(7) yes
C(5) C(6) 1.377(9) yes
C(7) C(8) 1.373(7) yes
C(9) O(9) 1.208(7) yes
C(10) C(11) 1.502(8) no
C(12) N(13) 1.461(7) no
C(14) C(15) 1.516(9) no
C(15) F(1) 1.314(7) no
C(15) F(3) 1.304(9) no
N(1) C(9) 1.382(6) yes
C(2) C(3) 1.490(8) yes
C(3) C(4) 1.369(9) yes
C(4) C(5) 1.375(9) yes
C(6) C(7) 1.393(10) yes
C(8) C(9) 1.495(9) yes
O(1) C(10) 1.445(7) yes
C(11) C(12) 1.506(7) no
N(13) C(14) 1.303(8) no
C(14) O(14) 1.208(7) no
C(15) F(2) 1.300(7) no
