#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:20:24 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/18/1511812.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_1511812
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                 104.11(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.236(6)
_cell_length_b                   4.735(6)
_cell_length_c                   6.912(13)
_cell_measurement_reflns_used    586
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      4.01
_cell_volume                     166.2(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         5790000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.300
_diffrn_measured_fraction_theta_max 0.300
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            685
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         4.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.92
_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 Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             68
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.7(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.348
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.348
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0677
_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+0.1866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                81
_reflns_number_total             103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp311747m_si_002.cif
_cod_data_source_block           3but_5.79GPa
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1511812
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 0.1427(8) -0.0096(10) 0.0592(12) 0.035(5) Uani 1 1 d .
H1 H 0.1488 -0.0993 0.1864 0.042 Uiso 1 1 calc R
H2 H 0.2391 -0.1284 -0.0128 0.042 Uiso 1 1 calc R
C2 C 0.2748(8) 0.2696(9) 0.0957(14) 0.035(5) Uani 1 1 d .
H3 H 0.4492 0.2458 0.1791 0.052 Uiso 1 1 calc R
H5 H 0.1756 0.3917 0.1609 0.052 Uiso 1 1 calc R
H4 H 0.2851 0.3516 -0.0292 0.052 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 0.044(4) 0.034(4) 0.027(13) 0.004(3) 0.009(4) -0.003(2)
C2 0.036(3) 0.035(5) 0.034(15) 0.003(3) 0.008(4) 0.002(2)
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 113.2(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 1.485(7) .
C1 C1 1.522(9) 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 83.29 80.65 0.87 o
2 0 0 362.73 364.76 2.41 o
3 0 0 27.27 27.59 0.54 o
4 0 0 0.09 0.32 0.22 o
5 0 0 9.21 9.08 1.99 o
1 1 0 277.66 273.99 0.92 o
2 1 0 34.81 30.07 2.91 o
3 1 0 36.11 40.14 0.49 o
4 1 0 8.07 6.32 0.89 o
5 1 0 6.81 7.94 0.77 o
6 1 0 3.20 8.61 2.02 o
1 2 0 105.97 109.60 1.61 o
2 2 0 26.10 21.92 1.81 o
3 2 0 56.38 65.38 5.42 o
4 2 0 46.45 49.60 5.43 o
5 2 0 2.02 2.19 0.54 o
6 2 0 4.65 4.07 0.75 o
3 3 0 10.43 13.98 0.73 o
4 3 0 1.44 0.46 0.41 o
-4 1 1 24.84 24.30 2.98 o
-3 1 1 23.34 18.13 1.71 o
-2 1 1 10.58 13.62 1.07 o
-1 1 1 187.87 189.26 1.13 o
0 1 1 222.36 223.14 1.13 o
1 1 1 33.64 27.10 3.31 o
2 1 1 24.96 20.96 0.28 o
3 1 1 54.48 57.59 0.96 o
4 1 1 7.98 9.95 1.13 o
5 1 1 0.71 1.00 0.29 o
6 1 1 1.86 0.50 0.60 o
-5 2 1 0.15 0.55 0.30 o
-4 2 1 0.02 0.93 0.24 o
-3 2 1 1.18 0.86 0.23 o
-2 2 1 7.19 6.98 0.49 o
-1 2 1 32.45 36.12 1.94 o
0 2 1 19.08 17.72 0.29 o
1 2 1 60.29 66.43 3.16 o
2 2 1 0.68 0.48 0.18 o
3 2 1 4.54 2.61 0.68 o
4 2 1 0.04 0.65 0.36 o
-5 3 1 2.33 3.47 0.74 o
-4 3 1 3.67 3.53 0.76 o
-3 3 1 8.00 9.13 0.59 o
-2 3 1 1.21 0.99 0.20 o
-1 3 1 43.32 41.64 0.65 o
0 3 1 73.39 72.24 0.67 o
1 3 1 0.01 0.44 0.33 o
2 3 1 15.80 13.43 0.74 o
-4 4 1 0.13 1.22 0.71 o
-3 4 1 4.53 3.06 0.67 o
-2 4 1 0.46 0.36 0.26 o
4 0 2 1.73 0.56 0.38 o
1 1 2 0.17 0.26 0.37 o
2 1 2 56.78 54.90 1.21 o
3 1 2 0.05 0.78 0.26 o
4 1 2 18.14 13.52 1.84 o
5 1 2 1.01 0.97 0.47 o
-3 2 2 1.72 0.96 0.37 o
-2 2 2 100.86 104.28 0.78 o
-1 2 2 0.69 0.44 0.13 o
0 2 2 13.67 16.05 0.32 o
1 2 2 39.06 41.27 0.61 o
2 2 2 21.52 23.02 1.80 o
3 2 2 72.75 75.29 0.93 o
4 2 2 0.15 0.63 0.44 o
5 2 2 10.16 15.42 3.43 o
-4 3 2 2.97 0.99 0.36 o
-3 3 2 7.15 7.53 0.57 o
-2 3 2 20.77 21.60 0.57 o
-1 3 2 13.35 14.58 0.44 o
0 3 2 41.84 41.75 0.64 o
1 3 2 3.40 2.04 0.27 o
2 3 2 12.29 13.96 0.82 o
3 3 2 0.06 0.77 0.43 o
4 3 2 4.10 1.80 1.01 o
-4 4 2 0.23 0.81 0.39 o
-3 4 2 9.08 12.78 0.69 o
-2 4 2 0.14 0.42 0.23 o
-1 4 2 53.38 47.14 0.82 o
0 4 2 16.17 17.35 0.59 o
1 4 2 10.38 12.34 1.08 o
2 4 2 6.28 4.05 1.30 o
-3 5 2 3.57 2.56 0.79 o
-2 5 2 0.75 0.26 0.88 o
2 2 3 1.64 1.11 1.10 o
3 2 3 0.00 0.62 0.65 o
4 2 3 0.04 1.41 0.91 o
-1 3 3 48.57 40.07 3.70 o
0 3 3 2.95 2.35 0.38 o
1 3 3 13.50 15.40 1.28 o
2 3 3 8.69 10.00 0.68 o
3 3 3 2.40 1.71 0.38 o
4 3 3 0.59 0.55 0.34 o
-2 4 3 0.86 1.44 0.55 o
-1 4 3 0.00 0.38 0.30 o
0 4 3 0.83 0.59 0.36 o
1 4 3 1.76 3.49 0.58 o
2 4 3 1.47 2.04 0.58 o
3 4 3 1.33 1.68 0.45 o
-2 5 3 4.19 7.30 1.38 o
-1 5 3 1.21 1.75 0.64 o
0 5 3 2.18 4.52 0.82 o
1 5 3 0.02 0.81 0.50 o
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 7843
