#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/18/1511803.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_1511803
loop_
_publ_author_name
'Podsiadło, 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                 91.096(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.7895(4)
_cell_length_b                   11.825(10)
_cell_length_c                   6.3400(7)
_cell_measurement_reflns_used    796
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      5.65
_cell_volume                     284.0(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         3960000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.174
_diffrn_measured_fraction_theta_max 0.174
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and 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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_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            1046
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         5.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.60
_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 Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             104
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.090
_refine_diff_density_min         -0.104
_refine_diff_density_rms         0.024
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.305
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0550
_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)+(0.0000P)²+0.2678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                106
_reflns_number_total             119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp311747m_si_002.cif
_cod_data_source_block           2pro_3.96GPa
_cod_original_cell_volume        284.0(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1511803
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 0.2163(10) 0.9475(15) 0.2135(6) 0.0407(14) Uiso 1 1 d .
H1 H -0.0340 0.9425 0.1893 0.061 Uiso 1 1 calc R
H2 H 0.3366 0.9157 0.0955 0.061 Uiso 1 1 calc R
H3 H 0.2829 1.0253 0.2302 0.061 Uiso 1 1 calc R
C2 C 0.3102(11) 0.8868(18) 0.3990(6) 0.0320(13) Uiso 1 1 d .
H4 H 0.1716 0.9134 0.5161 0.038 Uiso 1 1 calc R
H5 H 0.5577 0.8989 0.4337 0.038 Uiso 1 1 calc R
C3 C 0.2337(12) 0.7472(19) 0.3580(7) 0.0412(14) Uiso 1 1 d .
H6 H -0.0137 0.7353 0.3314 0.062 Uiso 1 1 calc R
H8 H 0.3070 0.7052 0.4808 0.062 Uiso 1 1 calc R
H7 H 0.3645 0.7220 0.2386 0.062 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
C1 C2 C3 109.1(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.417(13)
C2 C3 1.70(3)
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 0 576.43 568.43 1.58 o
4 0 0 19.73 20.26 0.74 o
1 1 0 1.95 1.58 0.06 o
2 1 0 7.45 7.32 0.13 o
3 1 0 1.03 1.46 0.20 o
4 1 0 0.25 0.65 0.28 o
5 1 0 0.04 0.51 0.89 o
2 2 0 0.25 0.69 0.13 o
3 2 0 21.52 16.49 2.72 o
4 2 0 0.86 0.27 0.32 o
-3 0 1 138.12 134.77 1.15 o
-1 0 1 2086.23 2077.92 19.69 o
1 0 1 1262.03 1283.99 12.36 o
3 0 1 33.98 30.82 0.70 o
-4 1 1 0.00 0.44 0.19 o
-3 1 1 11.86 18.26 0.52 o
-2 1 1 1.89 1.87 0.09 o
-1 1 1 336.83 338.34 1.24 o
1 1 1 307.65 312.04 0.67 o
2 1 1 4.78 5.60 0.20 o
3 1 1 20.22 27.03 0.93 o
4 1 1 0.34 1.56 0.46 o
-4 2 1 14.26 12.76 0.59 o
-3 2 1 1.40 0.47 0.26 o
-2 2 1 89.83 87.31 0.71 o
2 2 1 17.13 11.86 0.54 o
3 2 1 0.83 0.58 0.15 o
4 2 1 2.61 0.82 0.56 o
-4 0 2 22.97 29.99 1.32 o
-2 0 2 75.74 79.93 1.42 o
0 0 2 164.69 172.94 1.34 o
2 0 2 1.12 1.62 0.20 o
4 0 2 0.70 0.82 0.38 o
-4 1 2 12.41 16.08 1.79 o
-3 1 2 5.92 6.32 0.29 o
-2 1 2 95.98 94.06 0.39 o
-1 1 2 29.95 31.66 0.87 o
0 1 2 555.17 553.82 2.18 o
1 1 2 10.87 10.32 0.32 o
2 1 2 49.94 47.36 0.69 o
3 1 2 5.74 9.35 0.31 o
4 1 2 0.50 0.46 0.72 o
-3 2 2 28.51 26.33 0.70 o
-2 2 2 36.17 36.02 0.53 o
1 2 2 26.06 24.23 0.20 o
2 2 2 1.47 1.70 0.21 o
3 2 2 9.70 6.66 0.54 o
-3 0 3 0.37 0.70 0.23 o
-1 0 3 11.13 12.68 0.30 o
1 0 3 24.26 24.71 0.47 o
3 0 3 7.49 6.73 0.44 o
-4 1 3 5.65 3.63 0.72 o
-3 1 3 25.66 30.05 1.54 o
-2 1 3 8.14 10.59 0.24 o
-1 1 3 79.66 75.93 0.55 o
0 1 3 48.73 47.66 0.52 o
1 1 3 10.53 13.23 0.24 o
2 1 3 42.91 44.05 1.65 o
3 1 3 0.14 0.69 0.20 o
4 1 3 15.76 19.62 0.89 o
-3 2 3 28.29 22.86 1.07 o
-2 2 3 1.70 0.47 0.28 o
-1 2 3 132.12 136.24 2.14 o
0 2 3 47.59 47.15 0.77 o
1 2 3 14.25 12.05 1.59 o
2 2 3 17.97 11.74 1.28 o
3 2 3 1.04 0.48 0.24 o
-4 0 4 2.46 1.17 0.84 o
-2 0 4 21.35 29.73 0.78 o
0 0 4 39.19 38.53 0.41 o
2 0 4 7.94 7.62 0.41 o
-4 1 4 1.52 0.58 0.68 o
-3 1 4 0.27 0.69 0.21 o
-2 1 4 0.42 0.51 0.14 o
-1 1 4 13.30 13.49 0.27 o
0 1 4 3.31 3.98 0.15 o
1 1 4 83.41 76.37 5.22 o
2 1 4 3.10 3.02 0.23 o
3 1 4 32.49 30.79 0.85 o
4 1 4 0.30 0.69 0.52 o
-2 2 4 42.59 41.09 2.49 o
-1 2 4 12.58 8.96 0.59 o
0 2 4 65.57 64.17 1.04 o
1 2 4 4.22 2.95 0.50 o
2 2 4 14.95 10.57 0.56 o
3 2 4 0.35 0.61 0.24 o
-3 0 5 6.57 7.81 0.65 o
-1 0 5 10.10 11.90 0.41 o
1 0 5 1.45 1.24 0.15 o
3 0 5 0.01 0.74 0.32 o
-3 1 5 5.70 6.89 0.79 o
-2 1 5 15.54 19.11 0.90 o
-1 1 5 33.82 34.89 0.64 o
0 1 5 66.95 66.49 1.10 o
1 1 5 14.01 18.96 0.51 o
2 1 5 25.70 27.44 1.50 o
3 1 5 1.94 0.81 0.28 o
-1 2 5 32.52 29.54 0.69 o
0 2 5 1.13 0.33 0.24 o
1 2 5 21.04 19.89 0.53 o
2 2 5 5.58 3.85 0.29 o
-2 0 6 0.83 2.02 0.32 o
0 0 6 3.15 5.40 0.39 o
2 0 6 0.44 0.31 0.31 o
-2 1 6 25.11 33.13 3.67 o
-1 1 6 31.63 28.75 0.76 o
0 1 6 27.66 29.42 0.56 o
1 1 6 12.28 19.07 1.20 o
2 1 6 4.68 3.15 0.90 o
3 1 6 0.43 0.71 0.50 o
0 2 6 9.47 7.37 0.38 o
1 2 6 9.64 6.98 0.88 o
-1 0 7 14.64 13.28 0.86 o
1 0 7 2.45 2.35 0.58 o
-1 1 7 10.99 10.25 1.03 o
0 1 7 2.90 3.30 0.58 o
1 1 7 3.33 1.96 0.81 o
2 1 7 0.00 0.56 0.62 o
0 0 8 2.04 2.45 0.72 o
