#------------------------------------------------------------------------------
#$Date: 2017-10-13 07:28:26 +0200 (vie 13 de oct de 2017) $
#$Revision: 201972 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/26/2102678.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_2102678
loop_
_publ_author_name
'Roman Gajda'
'Andrzej Katrusiak'
_publ_contact_author_fax         +48(61)8658008
_publ_contact_author_phone       +48(61)8291443
_publ_section_title
;
 In-situ high-pressure study of the ordered phase of ethyl
 propionate
;
_journal_coeditor_code           AV5069
_journal_date_accepted           2006-08-29
_journal_date_recd_electronic    2006-06-22
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              111
_journal_page_last               117
_journal_paper_category          FA
_journal_paper_doi               10.1107/S010876810603477X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C5 H10 O2'
_chemical_formula_sum            'C5 H10 O2'
_chemical_formula_weight         102.13
_chemical_melting_point          198
_chemical_name_systematic
;
 ethyl propionate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8455(10)
_cell_length_b                   9.3249(19)
_cell_length_c                   11.251(2)
_cell_measurement_reflns_used    1559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.85
_cell_volume                     503.99(17)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.337
_diffrn_measured_fraction_theta_max 0.337
_diffrn_measurement_device_type  'Kuma KM4CCD κ geometry'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2119
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Katrusiak, A. (2003). REDSHADE - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.135
_refine_ls_extinction_coef       0.04(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0645P)²+0.3573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                268
_reflns_number_total             299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av5069.cif
_cod_data_source_block           ethylpropionate3
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        504.00(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2102678
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O2 0.2203(5) 0.6135(4) 0.3999(2) 0.0334(14) Uani d . 1
O O1 -0.0367(6) 0.7880(5) 0.3066(3) 0.0480(19) Uani d . 1
C C3 -0.2768(8) 0.8585(8) 0.5162(4) 0.039(2) Uani d G 1
H H3A -0.3290 0.8666 0.5954 0.058 Uiso d G 1
H H3B -0.4342 0.8271 0.4617 0.058 Uiso d G 1
H H3C -0.2154 0.9501 0.4910 0.058 Uiso d G 1
C C2 -0.0585(7) 0.7448(6) 0.5156(3) 0.0369(19) Uani d . 1
H H2A 0.1008 0.7710 0.5729 0.044 Uiso calc R 1
H H2B -0.1318 0.6553 0.5422 0.044 Uiso calc R 1
C C1 0.0373(8) 0.7212(7) 0.3967(4) 0.032(2) Uani d . 1
C C4 0.3332(7) 0.5842(5) 0.2896(3) 0.032(2) Uani d . 1
H H4A 0.4162 0.6703 0.2614 0.038 Uiso calc R 1
H H4B 0.1866 0.5524 0.2283 0.038 Uiso calc R 1
C C5 0.5464(7) 0.4708(7) 0.3147(3) 0.034(2) Uani d G 1
H H5A 0.6387 0.4548 0.2454 0.051 Uiso d G 1
H H5B 0.4622 0.3831 0.3365 0.051 Uiso d G 1
H H5C 0.6794 0.5027 0.3802 0.051 Uiso d G 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O2 0.0365(15) 0.041(5) 0.025(3) 0.0102(17) 0.0101(11) 0.0022(10)
O1 0.0512(18) 0.060(7) 0.036(3) 0.025(2) 0.0150(15) 0.0168(16)
C3 0.037(2) 0.033(9) 0.050(4) 0.003(3) 0.0155(18) -0.0031(19)
C2 0.041(2) 0.044(8) 0.027(4) 0.006(3) 0.0109(17) -0.0009(17)
C1 0.0270(19) 0.041(10) 0.028(5) -0.007(3) 0.0043(16) 0.001(2)
C4 0.0333(18) 0.036(9) 0.027(4) 0.004(2) 0.0087(16) -0.0004(15)
C5 0.029(2) 0.038(9) 0.037(4) 0.005(2) 0.0091(15) -0.0014(17)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 O2 C4 116.3(3)
C1 C2 C3 114.4(4)
O1 C1 O2 122.3(4)
O1 C1 C2 125.9(5)
O2 C1 C2 111.8(4)
O2 C4 C5 107.7(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O2 C1 1.337(6)
O2 C4 1.445(4)
O1 C1 1.204(6)
C3 C2 1.498(7)
C2 C1 1.489(6)
C4 C5 1.479(7)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C4 O2 C1 O1 2.1(6)
C4 O2 C1 C2 -178.2(3)
C3 C2 C1 O1 3.1(7)
C3 C2 C1 O2 -176.6(4)
C1 O2 C4 C5 175.3(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 7463
