#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/18/1511804.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1511804
loop_
_publ_author_name
'Podsiad\/lo, Marcin'
'Olejniczak, Anna'
'Katrusiak, Andrzej'
_publ_section_title
;
 Why Propane?
;
_journal_issue                   9
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              4759
_journal_paper_doi               10.1021/jp311747m
_journal_volume                  117
_journal_year                    2013
_chemical_formula_moiety         'C3 H8'
_chemical_formula_sum            'C3 H8'
_chemical_formula_weight         44.09
_chemical_melting_point          86
_chemical_name_common            propane
_chemical_name_systematic
; 
propane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.85(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.7633(12)
_cell_length_b                   11.778(4)
_cell_length_c                   6.305(8)
_cell_measurement_reflns_used    706
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      3.46
_cell_volume                     279.4(4)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_data_reduction
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         4430000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.269
_diffrn_measured_fraction_theta_max 0.269
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       '\f- and \w-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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            1153
_diffrn_reflns_theta_full        26.59
_diffrn_reflns_theta_max         26.59
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Pozna\'n; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             104
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.092
_refine_diff_density_min         -0.096
_refine_diff_density_rms         0.026
_refine_ls_extinction_coef       0.11(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0651
_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/[\s^2^(Fo^2^)+(0.0459P)^2^+0.2226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                143
_reflns_number_total             158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp311747m_si_002.cif
_cod_data_source_block           5pro_4.43GPa
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1511804
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2131(11) 0.9499(3) 0.2052(18) 0.029(6) Uani 1 1 d .
H1 H -0.0384 0.9454 0.1789 0.043 Uiso 1 1 calc R
H2 H 0.3372 0.9216 0.0842 0.043 Uiso 1 1 calc R
H3 H 0.2792 1.0275 0.2304 0.043 Uiso 1 1 calc R
C2 C 0.3140(12) 0.8758(3) 0.4065(19) 0.024(7) Uani 1 1 d .
H5 H 0.5652 0.8840 0.4400 0.029 Uiso 1 1 calc R
H4 H 0.1798 0.9011 0.5278 0.029 Uiso 1 1 calc R
C3 C 0.2279(11) 0.7521(3) 0.3573(14) 0.033(7) Uani 1 1 d .
H6 H -0.0229 0.7441 0.3314 0.050 Uiso 1 1 calc R
H8 H 0.2976 0.7055 0.4757 0.050 Uiso 1 1 calc R
H7 H 0.3547 0.7286 0.2338 0.050 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.034(3) 0.029(3) 0.02(2) 0.006(3) 0.003(5) 0.0019(16)
C2 0.025(2) 0.031(3) 0.02(2) 0.005(3) -0.006(5) 0.0000(15)
C3 0.035(2) 0.023(3) 0.04(2) 0.002(3) 0.000(5) 0.0019(16)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C3 C2 C1 108.4(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.581(16)
C2 C3 1.525(7)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
2 0 0 600.90 636.06 4.52 o
1 1 0 0.86 1.04 0.07 o
2 1 0 6.59 5.30 0.18 o
3 1 0 0.79 1.19 0.33 o
0 2 0 17.55 18.37 0.40 o
1 2 0 578.56 564.35 1.44 o
2 2 0 1.65 1.58 0.14 o
3 2 0 22.91 22.73 1.74 o
4 2 0 0.93 0.67 0.59 o
1 3 0 41.68 35.39 1.46 o
2 3 0 3.07 2.76 0.22 o
3 3 0 18.06 15.52 0.70 o
4 3 0 4.11 5.30 1.53 o
0 4 0 52.05 56.66 1.28 o
1 4 0 185.57 173.57 1.76 o
2 4 0 16.16 11.84 0.43 o
3 4 0 11.07 13.75 0.75 o
4 4 0 10.11 10.33 1.30 o
1 5 0 18.12 18.00 1.26 o
2 5 0 45.10 41.22 0.76 o
3 5 0 10.04 10.40 0.74 o
4 5 0 34.24 30.71 4.04 o
0 6 0 354.00 337.00 3.77 o
1 6 0 3.73 4.19 0.49 o
2 6 0 50.15 54.65 1.49 o
3 6 0 1.56 1.65 0.52 o
4 6 0 5.98 6.35 0.87 o
1 7 0 16.37 16.89 0.98 o
2 7 0 8.27 13.08 1.07 o
3 7 0 16.60 20.46 1.07 o
4 7 0 5.36 4.02 1.08 o
1 8 0 3.67 3.04 0.46 o
2 8 0 18.68 16.57 0.89 o
3 8 0 0.90 2.00 0.65 o
2 9 0 0.06 1.12 0.45 o
-3 0 1 148.00 159.10 3.34 o
-1 0 1 2043.27 2007.79 6.60 o
-4 1 1 0.03 1.02 0.37 o
-3 1 1 15.11 15.28 0.40 o
-2 1 1 2.05 1.65 0.15 o
-1 1 1 369.65 394.42 3.40 o
-4 2 1 17.12 16.43 1.95 o
-3 2 1 1.31 1.16 0.28 o
-2 2 1 91.91 92.42 0.86 o
-1 2 1 9.30 7.70 0.23 o
-4 3 1 5.34 6.15 1.15 o
-3 3 1 8.40 8.96 0.50 o
-2 3 1 0.44 0.77 0.15 o
-1 3 1 33.76 28.28 0.44 o
0 3 1 191.08 201.51 1.33 o
1 3 1 10.67 10.29 1.98 o
2 3 1 48.95 52.98 0.66 o
-4 4 1 4.11 3.48 1.39 o
-3 4 1 0.32 0.72 0.37 o
-2 4 1 22.49 22.91 0.90 o
-1 4 1 8.99 9.53 0.45 o
0 4 1 233.30 243.97 2.32 o
1 4 1 196.67 191.60 1.29 o
2 4 1 19.41 17.16 0.63 o
3 4 1 55.59 54.80 1.29 o
-3 5 1 29.66 28.68 2.42 o
-2 5 1 0.26 0.95 0.27 o
-1 5 1 22.83 25.65 1.24 o
0 5 1 99.75 109.01 0.85 o
1 5 1 66.08 62.31 1.95 o
2 5 1 27.28 22.74 0.70 o
3 5 1 21.07 21.25 0.67 o
-3 6 1 6.86 5.47 1.04 o
-2 6 1 0.18 2.51 1.29 o
-1 6 1 58.11 55.75 5.96 o
0 6 1 5.81 4.55 0.28 o
1 6 1 99.58 105.13 3.00 o
2 6 1 23.11 25.10 0.69 o
3 6 1 20.06 20.30 1.04 o
-2 7 1 0.12 6.99 2.26 o
-1 7 1 56.02 61.45 1.32 o
0 7 1 50.92 59.94 1.01 o
1 7 1 137.20 135.09 1.46 o
2 7 1 30.69 30.14 0.81 o
3 7 1 36.08 35.07 1.64 o
-2 8 1 6.10 3.88 0.54 o
-1 8 1 19.13 16.74 0.70 o
0 8 1 11.07 10.93 0.50 o
1 8 1 5.17 8.95 1.00 o
2 8 1 0.77 1.54 0.48 o
3 8 1 0.07 1.25 0.69 o
-1 9 1 33.73 26.89 1.76 o
0 9 1 41.31 45.83 2.09 o
1 9 1 23.91 21.57 0.86 o
2 9 1 31.10 29.55 0.93 o
3 9 1 3.84 2.39 0.73 o
-1 10 1 58.05 62.41 2.75 o
0 10 1 5.23 6.40 0.68 o
1 10 1 66.65 66.39 1.32 o
2 10 1 0.23 2.01 0.89 o
3 10 1 18.37 19.70 2.11 o
0 11 1 1.94 0.80 0.65 o
1 11 1 4.26 3.27 0.60 o
2 11 1 0.16 1.65 0.63 o
3 11 1 2.89 3.54 1.04 o
1 12 1 0.22 3.38 0.94 o
2 12 1 2.52 2.04 1.13 o
-3 1 2 5.91 3.32 0.86 o
-4 2 2 10.93 9.90 1.52 o
-3 2 2 31.43 29.77 1.81 o
-2 2 2 41.22 47.32 1.76 o
-4 3 2 0.70 1.61 0.68 o
-3 3 2 4.71 3.08 0.66 o
-2 3 2 6.76 4.60 0.48 o
-4 4 2 8.73 11.18 1.00 o
-3 4 2 12.30 12.15 0.81 o
-2 4 2 0.26 0.77 0.39 o
-1 4 2 41.41 31.15 2.79 o
-4 5 2 7.19 10.21 1.03 o
-3 5 2 3.63 2.48 0.58 o
-2 5 2 1.89 2.19 0.47 o
-1 5 2 25.85 19.94 0.72 o
-4 6 2 0.00 1.51 0.56 o
-3 6 2 0.73 0.91 0.44 o
-2 6 2 0.09 0.55 0.30 o
-1 6 2 38.66 38.68 1.02 o
0 6 2 8.40 10.49 0.38 o
-4 7 2 4.21 2.82 1.07 o
-3 7 2 1.29 1.30 0.45 o
-2 7 2 46.92 48.23 3.54 o
-1 7 2 26.99 31.60 1.47 o
0 7 2 227.75 238.71 1.82 o
1 7 2 36.36 35.68 1.76 o
-3 8 2 3.27 3.40 0.71 o
-2 8 2 2.63 2.74 1.17 o
-1 8 2 11.08 11.41 0.67 o
0 8 2 23.30 28.76 0.70 o
1 8 2 7.89 9.76 0.67 o
-3 9 2 2.52 1.26 0.56 o
-2 9 2 37.28 40.53 1.41 o
-1 9 2 29.57 32.00 1.10 o
0 9 2 74.67 66.66 1.16 o
1 9 2 37.96 39.41 1.31 o
2 9 2 14.65 17.00 6.38 o
-2 10 2 11.79 15.28 1.01 o
-1 10 2 0.08 0.71 0.62 o
0 10 2 39.53 34.98 0.88 o
1 10 2 10.34 8.52 0.87 o
2 10 2 14.57 13.58 0.93 o
-2 11 2 0.86 0.97 0.70 o
-1 11 2 4.89 4.79 0.57 o
0 11 2 0.07 0.72 0.58 o
1 11 2 0.00 2.12 0.55 o
2 11 2 0.99 1.12 0.72 o
-1 12 2 4.49 2.36 0.74 o
0 12 2 0.08 1.79 0.73 o
1 12 2 2.48 2.49 0.57 o
2 12 2 7.43 9.81 1.67 o
-1 13 2 1.27 1.57 0.87 o
0 13 2 8.16 8.17 1.07 o
1 13 2 0.03 1.50 0.63 o
1 14 2 0.01 2.80 2.06 o
-2 11 3 1.19 3.27 3.17 o