#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/18/1511809.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_1511809
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         '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                 104.65(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.408(3)
_cell_length_b                   4.887(3)
_cell_length_c                   7.275(10)
_cell_measurement_reflns_used    534
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      3.89
_cell_volume                     186.0(3)
_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         2600000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.240
_diffrn_measured_fraction_theta_max 0.240
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            765
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.57
_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    1.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             68
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.073
_refine_diff_density_min         -0.080
_refine_diff_density_rms         0.022
_refine_ls_extinction_coef       0.4(2)
_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   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         97
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0000P)^2^+0.1249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                87
_reflns_number_total             97
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp311747m_si_002.cif
_cod_data_source_block           1but_2.60GPa
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1511809
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 0.1379(6) -0.0139(7) 0.0631(17) 0.032(10) Uani 1 1 d .
H1 H 0.1321 -0.0952 0.1836 0.038 Uiso 1 1 calc R
H2 H 0.2331 -0.1367 0.0017 0.038 Uiso 1 1 calc R
C2 C 0.2772(6) 0.2574(7) 0.100(2) 0.041(4) Uani 1 1 d U
H3 H 0.4453 0.2289 0.1812 0.061 Uiso 1 1 calc R
H5 H 0.1842 0.3800 0.1612 0.061 Uiso 1 1 calc R
H4 H 0.2905 0.3353 -0.0180 0.061 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(2) 0.032(2) 0.04(3) 0.003(4) 0.015(6) 0.0031(14)
C2 0.041(2) 0.039(2) 0.046(13) 0.000(4) 0.016(4) -0.0024(15)
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_3
C2 C1 C1 113.0(5) 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.515(5) .
C1 C1 1.547(13) 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
1 0 0 93.76 88.07 1.39 o
2 0 0 336.18 335.32 4.77 o
3 0 0 27.76 32.43 0.74 o
4 0 0 1.27 0.79 0.19 o
5 0 0 15.53 14.91 0.34 o
1 1 0 290.92 286.02 2.52 o
2 1 0 50.56 51.05 0.67 o
3 1 0 41.61 43.63 0.62 o
4 1 0 8.60 7.64 0.53 o
5 1 0 5.96 3.89 0.41 o
0 2 0 3.67 3.55 0.11 o
1 2 0 124.18 126.83 0.33 o
2 2 0 37.76 37.88 0.97 o
3 2 0 69.19 69.27 1.36 o
4 2 0 58.54 61.47 0.54 o
5 2 0 0.84 0.65 0.24 o
1 3 0 77.27 77.43 1.07 o
2 3 0 0.03 0.44 0.11 o
3 3 0 6.68 5.68 0.59 o
4 3 0 3.25 3.94 0.40 o
5 3 0 0.81 1.18 0.40 o
0 4 0 69.60 67.91 0.82 o
1 4 0 2.72 1.94 0.18 o
2 4 0 12.81 10.29 0.91 o
3 4 0 1.52 0.78 0.22 o
4 4 0 0.59 0.98 0.36 o
5 4 0 4.09 2.68 0.62 o
1 5 0 3.01 3.22 0.44 o
2 5 0 4.83 6.65 0.65 o
3 5 0 6.47 9.30 0.72 o
4 5 0 1.28 2.82 0.63 o
-6 1 1 0.05 0.38 0.19 o
-5 1 1 8.14 8.24 0.46 o
-4 1 1 32.18 33.80 0.95 o
-3 1 1 20.57 19.46 0.21 o
-2 1 1 14.56 14.18 0.22 o
-1 1 1 235.36 243.49 0.59 o
-6 2 1 0.25 0.77 0.60 o
-5 2 1 0.00 0.49 0.18 o
-4 2 1 0.13 0.48 0.14 o
-3 2 1 0.13 0.30 0.09 o
-2 2 1 11.50 10.62 0.22 o
-1 2 1 15.48 15.75 0.17 o
0 2 1 14.33 13.77 0.36 o
1 2 1 59.09 58.10 1.36 o
2 2 1 0.50 0.40 0.10 o
3 2 1 2.18 2.57 0.19 o
-5 3 1 4.21 2.68 0.56 o
-4 3 1 11.83 12.45 0.36 o
-3 3 1 9.24 7.97 0.33 o
-2 3 1 0.58 0.57 0.15 o
-1 3 1 44.21 46.38 0.83 o
0 3 1 55.49 56.23 1.65 o
1 3 1 1.47 1.95 0.21 o
2 3 1 13.33 9.72 1.00 o
3 3 1 11.78 12.12 0.35 o
-4 4 1 0.15 0.34 0.33 o
-3 4 1 4.14 4.11 0.53 o
-2 4 1 1.50 1.23 0.23 o
-1 4 1 0.05 0.38 0.14 o
0 4 1 0.29 0.41 0.17 o
1 4 1 0.55 0.47 0.18 o
2 4 1 3.63 4.85 0.43 o
3 4 1 0.57 0.35 0.35 o
-3 5 1 1.87 0.46 0.50 o
-2 5 1 1.30 1.91 0.43 o
-1 5 1 5.27 7.26 0.63 o
0 5 1 4.78 5.60 0.35 o
1 5 1 1.55 2.25 0.40 o
2 5 1 0.82 0.53 0.26 o
-1 6 1 0.76 1.45 0.62 o
0 6 1 0.42 1.15 0.64 o
1 6 1 1.73 2.69 0.76 o
-5 0 2 7.19 6.20 0.45 o
-4 0 2 0.39 0.63 0.26 o
-6 1 2 0.46 0.68 0.54 o
-5 1 2 8.41 10.17 0.52 o
-4 1 2 6.45 6.74 0.36 o
-3 1 2 31.57 27.68 2.76 o
-6 2 2 1.70 2.40 0.41 o
-5 2 2 21.62 25.15 0.63 o
-4 2 2 61.59 59.27 0.83 o
-3 2 2 4.37 4.04 0.29 o
-6 3 2 0.00 0.52 0.43 o
-5 3 2 5.31 3.59 0.56 o
-4 3 2 1.21 1.21 0.30 o
-3 3 2 5.52 7.46 0.34 o
-2 3 2 26.14 24.60 0.62 o
-1 3 2 10.91 9.44 1.96 o
-5 4 2 1.83 1.45 0.42 o
-4 4 2 0.44 0.45 0.26 o
-3 4 2 9.14 8.81 0.55 o
-2 4 2 0.01 0.37 0.32 o
-1 4 2 62.55 59.72 1.06 o
-4 5 2 2.37 1.89 0.64 o
-3 5 2 8.09 10.91 1.43 o
-2 5 2 0.98 0.59 0.40 o