#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/18/1511810.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_1511810
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         'C4 H10'
_chemical_formula_sum            'C4 H10'
_chemical_formula_weight         58.12
_chemical_melting_point          135
_chemical_name_common            butane
_chemical_name_systematic
; 
butane phase II 
;
_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                 104.63(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.344(8)
_cell_length_b                   4.833(7)
_cell_length_c                   7.150(8)
_cell_measurement_reflns_used    391
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      5.78
_cell_volume                     178.7(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         3440000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.237
_diffrn_measured_fraction_theta_max 0.237
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            697
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         5.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.36
_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    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             68
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.090
_refine_diff_density_min         -0.117
_refine_diff_density_rms         0.025
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         107
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0490
_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)+(0.0358P)²+0.1075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                90
_reflns_number_total             107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp311747m_si_002.cif
_cod_data_source_block           1pow_3.44GPa
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1511810
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_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 0.1368(9) -0.0141(13) 0.0592(4) 0.0258(18) Uani 1 1 d U
H2 H 0.2298 -0.1353 -0.0080 0.031 Uiso 1 1 calc R
H1 H 0.1365 -0.1005 0.1815 0.031 Uiso 1 1 calc R
C2 C 0.2779(9) 0.2585(16) 0.0981(5) 0.029(2) Uani 1 1 d .
H3 H 0.4480 0.2287 0.1801 0.044 Uiso 1 1 calc R
H5 H 0.1841 0.3819 0.1609 0.044 Uiso 1 1 calc R
H4 H 0.2913 0.3385 -0.0219 0.044 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 0.032(3) 0.017(7) 0.0284(17) 0.000(3) 0.0065(15) 0.000(2)
C2 0.034(5) 0.019(10) 0.0341(17) -0.005(3) 0.007(2) -0.0009(19)
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
_geom_angle_site_symmetry_1
C1 C1 C2 113.3(8) 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.499(9) 3
C1 C2 1.509(8) .
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
1 1 0 293.64 302.36 6.47 o
2 1 0 54.95 51.14 1.49 o
3 1 0 43.67 44.35 0.68 o
2 2 0 43.96 42.26 1.60 o
3 2 0 75.96 83.26 1.28 o
4 2 0 68.00 70.16 1.32 o
4 3 0 4.23 3.31 0.62 o
5 3 0 1.34 2.29 0.76 o
-3 1 1 21.59 19.30 0.86 o
-2 1 1 13.71 13.74 0.39 o
-1 1 1 230.57 245.93 6.35 o
1 1 1 34.85 36.44 1.62 o
2 1 1 25.46 27.46 1.00 o
3 1 1 66.96 64.01 1.34 o
-4 2 1 0.18 0.44 0.41 o
-3 2 1 0.03 0.25 0.23 o
-2 2 1 11.75 12.33 0.57 o
2 2 1 0.39 0.50 0.16 o
3 2 1 3.35 2.93 0.36 o
4 2 1 0.22 1.53 0.77 o
-5 3 1 5.89 5.34 0.77 o
-4 3 1 12.43 11.28 0.95 o
4 3 1 7.20 6.31 1.02 o
5 3 1 0.38 0.79 0.73 o
-1 0 2 1094.80 1124.59 11.01 o
0 0 2 343.47 328.05 1.55 o
-3 1 2 33.06 28.61 0.82 o
-2 1 2 48.09 48.15 1.47 o
-1 1 2 63.03 64.08 1.41 o
1 1 2 0.46 0.61 0.13 o
2 1 2 72.74 67.40 1.57 o
-4 2 2 65.75 73.82 2.70 o
-3 2 2 3.38 2.52 0.40 o
-2 2 2 139.07 134.13 1.82 o
2 2 2 28.33 32.78 1.10 o
3 2 2 102.27 104.63 1.25 o
4 2 2 0.57 1.21 0.73 o
-5 3 2 6.95 5.62 1.11 o
-4 3 2 1.89 1.55 0.62 o
4 3 2 4.73 5.11 1.07 o
5 3 2 3.74 1.95 1.79 o
-3 1 3 0.31 0.76 0.20 o
-2 1 3 40.17 38.44 1.43 o
-1 1 3 97.00 100.89 3.37 o
0 1 3 22.43 25.40 1.07 o
1 1 3 7.71 8.14 0.30 o
2 1 3 47.41 47.49 1.20 o
-4 2 3 0.32 1.09 0.35 o
-3 2 3 0.00 0.33 0.31 o
2 2 3 1.10 1.35 0.32 o
3 2 3 0.48 0.68 0.33 o
-5 3 3 8.17 5.64 0.97 o
-4 3 3 6.34 3.92 1.14 o
4 3 3 0.59 1.61 0.88 o
-2 0 4 88.57 94.04 3.39 o
-1 0 4 108.49 112.64 3.58 o
0 0 4 22.24 20.85 0.50 o
1 0 4 43.62 39.46 0.55 o
-3 1 4 2.99 2.87 0.36 o
-2 1 4 31.61 30.77 1.02 o
-1 1 4 42.03 39.43 0.62 o
0 1 4 9.25 9.96 1.06 o
1 1 4 31.88 31.00 0.57 o
2 1 4 4.15 5.36 0.51 o
-4 2 4 0.91 1.13 0.23 o
-3 2 4 51.24 52.10 1.19 o
1 2 4 2.58 2.39 0.52 o
2 2 4 75.55 79.68 1.34 o
3 2 4 8.72 8.63 0.94 o
-5 3 4 0.03 0.18 0.58 o
4 3 4 0.61 1.36 1.03 o
-3 1 5 11.32 11.81 0.78 o
-2 1 5 28.79 27.18 0.84 o
-1 1 5 13.32 10.22 0.49 o
0 1 5 0.81 0.90 0.29 o
1 1 5 21.58 36.67 12.96 o
2 1 5 18.00 13.84 1.27 o
-4 2 5 0.04 1.04 0.46 o
-3 2 5 0.02 0.19 0.58 o
1 2 5 0.16 1.14 0.48 o
2 2 5 0.02 1.06 0.42 o
3 2 5 0.05 1.15 0.58 o
-5 3 5 2.63 1.45 0.73 o
4 3 5 0.72 4.10 2.56 o
-2 0 6 66.33 69.56 1.22 o
-1 0 6 0.78 1.38 0.47 o
0 0 6 27.47 27.30 1.76 o
-3 1 6 15.53 16.07 0.77 o
-2 1 6 1.60 1.20 0.37 o
-1 1 6 12.33 10.27 0.70 o
0 1 6 7.34 7.85 0.70 o
1 1 6 8.72 9.57 0.75 o
-4 2 6 16.42 18.36 1.15 o
-3 2 6 11.08 11.39 0.95 o
2 2 6 16.96 21.06 1.18 o
-3 1 7 12.46 17.35 3.52 o
-2 1 7 4.79 6.11 1.50 o
0 1 7 8.95 8.63 0.87 o
1 1 7 11.13 9.95 1.22 o
-4 2 7 0.19 1.17 0.66 o
2 2 7 0.03 1.30 0.80 o
-2 0 8 1.50 1.95 0.96 o
-1 0 8 18.56 17.20 0.89 o
-3 1 8 0.91 1.70 1.15 o
-2 1 8 5.14 6.06 1.25 o
0 1 8 5.92 5.89 1.02 o
-3 1 9 2.08 4.46 1.83 o
