#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/18/1511802.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_1511802
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                 91.083(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8036(5)
_cell_length_b                   11.858(8)
_cell_length_c                   6.3628(8)
_cell_measurement_reflns_used    938
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      5.63
_cell_volume                     286.9(2)
_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         3690000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.196
_diffrn_measured_fraction_theta_max 0.196
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1049
_diffrn_reflns_theta_full        26.61
_diffrn_reflns_theta_max         26.61
_diffrn_reflns_theta_min         5.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.65
_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    1.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             104
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.063
_refine_diff_density_min         -0.048
_refine_diff_density_rms         0.017
_refine_ls_extinction_coef       0.09(3)
_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   1.309
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.309
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0261P)^2^+0.0883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                106
_reflns_number_total             118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp311747m_si_002.cif
_cod_data_source_block           3pro_3.69GPa
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1511802
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 0.2168(6) 0.9496(11) 0.2139(4) 0.0330(11) Uiso 1 1 d .
H1 H -0.0320 0.9457 0.1866 0.050 Uiso 1 1 calc R
H2 H 0.3400 0.9247 0.0920 0.050 Uiso 1 1 calc R
H3 H 0.2819 1.0260 0.2458 0.050 Uiso 1 1 calc R
C2 C 0.3124(8) 0.8746(13) 0.3987(4) 0.0285(11) Uiso 1 1 d .
H5 H 0.5616 0.8822 0.4307 0.034 Uiso 1 1 calc R
H4 H 0.1845 0.8994 0.5208 0.034 Uiso 1 1 calc R
C3 C 0.2300(9) 0.7525(13) 0.3574(5) 0.0318(12) Uiso 1 1 d .
H6 H -0.0180 0.7439 0.3315 0.048 Uiso 1 1 calc R
H8 H 0.2996 0.7083 0.4775 0.048 Uiso 1 1 calc R
H7 H 0.3559 0.7274 0.2367 0.048 Uiso 1 1 calc R
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 112.6(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.514(12)
C2 C3 1.50(2)
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 0 636.12 633.53 3.69 o
4 0 0 26.66 22.81 2.70 o
1 1 0 1.48 1.16 0.07 o
2 1 0 7.85 6.87 0.13 o
3 1 0 0.78 1.14 0.18 o
4 1 0 0.10 0.64 0.23 o
2 2 0 2.15 2.09 0.29 o
3 2 0 26.48 29.81 2.39 o
-3 0 1 159.60 170.19 0.82 o
-1 0 1 2147.38 2157.60 17.49 o
1 0 1 1309.94 1300.35 18.31 o
3 0 1 45.18 51.88 0.80 o
-4 1 1 0.04 0.65 0.23 o
-3 1 1 15.77 15.48 0.29 o
-2 1 1 2.47 1.89 0.11 o
-1 1 1 374.40 364.91 6.02 o
1 1 1 346.62 336.92 2.89 o
2 1 1 4.53 5.43 0.13 o
3 1 1 25.29 25.74 0.67 o
4 1 1 1.01 0.84 0.31 o
-3 2 1 0.61 0.80 0.34 o
-2 2 1 98.77 104.18 0.91 o
2 2 1 18.31 19.46 1.15 o
3 2 1 0.86 0.71 0.44 o
-4 0 2 27.44 29.59 0.84 o
-2 0 2 81.22 80.85 1.03 o
0 0 2 180.08 168.98 1.48 o
2 0 2 2.45 1.60 0.12 o
4 0 2 0.11 0.63 0.47 o
-4 1 2 17.22 13.65 1.19 o
-3 1 2 6.34 6.35 0.37 o
-2 1 2 111.03 108.21 3.50 o
-1 1 2 31.24 29.69 0.25 o
0 1 2 630.14 650.49 6.00 o
1 1 2 12.51 15.25 0.16 o
2 1 2 57.41 56.33 0.77 o
3 1 2 7.85 7.00 0.50 o
4 1 2 0.53 0.79 0.48 o
-3 2 2 33.60 32.41 1.40 o
-2 2 2 39.37 39.61 0.48 o
2 2 2 4.04 6.75 5.72 o
3 2 2 10.63 10.65 0.83 o
-3 0 3 0.51 0.59 0.28 o
-1 0 3 9.21 9.89 0.32 o
1 0 3 20.20 20.87 0.44 o
3 0 3 5.49 5.14 0.39 o
-4 1 3 6.26 4.64 0.74 o
-3 1 3 32.47 32.51 0.99 o
-2 1 3 8.94 9.76 0.46 o
-1 1 3 93.86 98.90 0.93 o
0 1 3 41.14 41.08 0.59 o
1 1 3 11.11 11.87 0.25 o
2 1 3 45.22 42.23 0.53 o
3 1 3 0.24 0.57 0.23 o
4 1 3 20.28 24.63 1.87 o
-2 2 3 1.74 0.65 0.16 o
-1 2 3 181.72 180.76 0.61 o
0 2 3 54.56 46.38 4.70 o
1 2 3 25.08 27.19 1.01 o
2 2 3 18.92 18.12 1.50 o
3 2 3 2.44 1.81 0.40 o
-4 0 4 2.94 1.70 0.39 o
-2 0 4 21.66 25.93 0.74 o
0 0 4 42.55 42.71 0.70 o
2 0 4 7.05 6.25 0.37 o
4 0 4 0.04 0.24 0.36 o
-3 1 4 0.28 0.78 0.21 o
-2 1 4 0.45 0.62 0.21 o
-1 1 4 11.87 9.55 0.46 o
0 1 4 3.73 3.22 0.13 o
1 1 4 78.67 78.99 1.28 o
2 1 4 2.96 2.04 0.21 o
3 1 4 37.17 39.67 0.68 o
4 1 4 0.08 0.71 0.66 o
-2 2 4 69.44 63.46 0.73 o
-1 2 4 17.31 12.15 0.91 o
0 2 4 93.08 94.17 2.57 o
1 2 4 5.42 6.01 0.35 o
2 2 4 19.23 17.73 1.20 o
3 2 4 0.45 0.75 0.64 o
-3 0 5 8.05 8.26 0.65 o
-1 0 5 11.55 10.20 0.34 o
1 0 5 1.90 1.77 0.29 o
3 0 5 0.21 0.48 0.28 o
-3 1 5 8.77 5.57 0.56 o
-2 1 5 17.30 15.96 0.77 o
-1 1 5 44.22 48.75 0.66 o
0 1 5 71.37 77.97 1.86 o
1 1 5 15.91 15.77 0.55 o
2 1 5 28.98 28.38 2.04 o
3 1 5 1.65 1.25 0.39 o
-2 2 5 3.05 3.28 0.40 o
-1 2 5 50.74 54.72 0.68 o
0 2 5 0.43 0.30 0.24 o
1 2 5 24.61 27.05 1.16 o
2 2 5 5.46 4.14 0.41 o
-2 0 6 1.10 0.69 0.47 o
0 0 6 3.14 4.09 0.37 o
2 0 6 0.12 0.54 0.29 o
-3 1 6 11.52 10.87 0.78 o
-2 1 6 37.13 37.23 2.75 o
-1 1 6 39.05 39.52 3.50 o
0 1 6 37.75 38.40 1.82 o
1 1 6 15.92 16.40 1.10 o
2 1 6 6.17 6.36 0.52 o
3 1 6 1.08 0.92 0.36 o
-1 2 6 7.96 9.01 1.68 o
0 2 6 10.88 7.51 1.21 o
1 2 6 10.70 8.71 1.62 o
-1 0 7 19.13 22.62 1.32 o
1 0 7 2.58 0.94 0.34 o
-2 1 7 9.70 6.24 1.85 o
-1 1 7 17.90 19.17 1.16 o
0 1 7 5.14 5.23 0.47 o
1 1 7 5.51 6.36 0.57 o
2 1 7 0.23 0.97 0.48 o
0 0 8 3.24 3.79 1.50 o
0 1 8 0.66 0.61 0.62 o