#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:20:24 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/18/1511811.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_1511811
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                 103.85(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.267(13)
_cell_length_b                   4.759(10)
_cell_length_c                   7.050(12)
_cell_measurement_reflns_used    366
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      5.22
_cell_volume                     171.6(6)
_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         4660000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.261
_diffrn_measured_fraction_theta_max 0.261
_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  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            708
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         5.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.86
_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    1.125
_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         0.093
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0652
_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)+(0.0532P)²+0.1048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                96
_reflns_number_total             110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp311747m_si_002.cif
_cod_data_source_block           2pow_4.66GPa
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1511811
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 0.1349(11) -0.0096(10) 0.0583(7) 0.030(2) Uani 1 1 d .
H2 H 0.2323 -0.1305 -0.0096 0.036 Uiso 1 1 calc R
H1 H 0.1337 -0.0990 0.1817 0.036 Uiso 1 1 calc R
C2 C 0.2777(13) 0.2682(10) 0.1002(6) 0.033(3) Uani 1 1 d .
H3 H 0.4488 0.2369 0.1828 0.050 Uiso 1 1 calc R
H5 H 0.1813 0.3918 0.1648 0.050 Uiso 1 1 calc R
H4 H 0.2935 0.3518 -0.0203 0.050 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(9) 0.017(5) 0.033(4) 0.000(2) 0.016(4) -0.002(2)
C2 0.048(15) 0.022(8) 0.034(5) -0.001(2) 0.017(8) -0.006(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_1
C1 C1 C2 115.1(5) 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.464(12) 3
C1 C2 1.515(6) .
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 0 283.57 265.03 3.27 o
1 2 0 134.33 139.24 8.03 o
2 2 0 34.94 38.19 1.25 o
2 3 0 0.72 1.00 0.23 o
3 3 0 8.28 8.33 1.06 o
3 4 0 1.45 1.05 0.45 o
4 5 0 2.42 2.26 1.52 o
-2 1 1 19.22 19.81 0.65 o
-1 1 1 206.90 193.07 1.30 o
0 1 1 239.52 252.11 2.79 o
1 1 1 46.29 48.46 1.73 o
-3 2 1 0.63 0.94 0.50 o
-2 2 1 10.08 8.08 1.92 o
-1 2 1 27.76 18.08 9.14 o
1 2 1 68.05 74.03 1.05 o
2 2 1 0.20 0.46 0.20 o
-3 3 1 10.41 9.23 0.69 o
-2 3 1 0.10 0.70 0.28 o
1 3 1 0.67 0.90 0.34 o
2 3 1 17.25 19.22 0.55 o
3 3 1 7.40 6.36 1.84 o
-4 4 1 0.07 2.27 0.96 o
-3 4 1 6.70 7.60 1.05 o
2 4 1 5.61 7.93 1.06 o
3 4 1 0.95 1.42 0.70 o
-1 0 2 1079.49 1096.19 7.45 o
-2 1 2 52.23 49.32 1.80 o
-1 1 2 55.22 53.31 3.22 o
0 1 2 210.90 202.34 3.56 o
1 1 2 0.51 0.41 0.36 o
-3 2 2 3.87 3.02 0.58 o
-2 2 2 127.70 138.57 9.03 o
0 2 2 20.83 24.02 0.98 o
1 2 2 50.82 58.30 1.92 o
2 2 2 25.36 24.40 0.31 o
-4 3 2 1.96 1.88 0.95 o
-3 3 2 8.72 7.43 0.76 o
1 3 2 2.70 2.00 0.34 o
2 3 2 12.93 15.43 0.86 o
-4 4 2 0.35 0.82 0.67 o
2 4 2 5.12 5.16 0.82 o
3 4 2 0.40 1.51 0.88 o
3 5 2 0.62 3.07 2.13 o
-3 1 3 1.17 0.83 0.34 o
-2 1 3 37.93 36.35 1.63 o
-1 1 3 83.95 85.15 7.71 o
0 1 3 26.63 24.21 0.48 o
-3 2 3 0.01 0.67 0.31 o
-2 2 3 0.11 0.56 0.19 o
0 2 3 3.78 1.99 0.26 o
1 2 3 0.11 0.74 0.22 o
-4 3 3 6.35 6.35 1.02 o
-3 3 3 0.45 0.87 0.41 o
1 3 3 14.03 14.92 0.83 o
2 3 3 10.82 12.97 2.00 o
-4 4 3 3.33 1.98 0.71 o
2 4 3 1.98 2.01 0.53 o
3 5 3 7.98 3.54 2.85 o
-2 0 4 98.15 103.52 1.82 o
-1 0 4 104.39 96.97 4.23 o
-3 1 4 4.48 3.96 0.65 o
-2 1 4 31.71 29.40 0.73 o
-1 1 4 46.13 46.07 2.34 o
0 1 4 9.04 8.93 0.45 o
-4 2 4 0.41 1.23 0.65 o
-3 2 4 50.99 55.42 1.18 o
-2 2 4 5.68 4.44 0.40 o
-1 2 4 0.60 0.73 0.34 o
0 2 4 29.49 29.12 0.88 o
1 2 4 2.22 1.72 0.49 o
-4 3 4 7.37 5.11 0.72 o
-3 3 4 3.79 2.58 0.71 o
0 3 4 10.48 11.44 0.91 o
1 3 4 8.09 6.90 0.86 o
1 4 4 14.73 16.26 1.49 o
2 4 4 0.30 1.42 0.62 o
-3 1 5 12.25 9.95 1.48 o
-2 1 5 24.78 28.75 1.33 o
-1 1 5 13.96 13.73 0.81 o
0 1 5 0.19 0.62 0.28 o
-4 2 5 0.00 0.68 0.45 o
-3 2 5 0.76 0.89 0.40 o
-1 2 5 0.18 0.83 0.26 o
0 2 5 0.02 0.77 0.35 o
-4 3 5 1.01 1.69 0.59 o
0 3 5 6.44 5.33 0.81 o
1 3 5 9.75 10.27 1.11 o
1 4 5 2.34 1.84 0.69 o
-3 0 6 20.38 22.99 1.20 o
-2 0 6 71.35 79.82 1.56 o
-3 1 6 17.46 17.98 0.92 o
-2 1 6 2.67 1.61 0.38 o
-1 1 6 13.42 13.71 0.82 o
-4 2 6 18.19 20.78 1.37 o
-3 2 6 10.09 6.97 0.76 o
-1 2 6 8.99 6.02 0.72 o
0 2 6 0.38 0.56 0.39 o
0 3 6 1.52 1.75 0.55 o
1 4 6 0.94 1.29 0.62 o
-4 1 7 5.82 7.19 1.71 o
-3 1 7 10.67 10.40 0.81 o
-2 1 7 4.78 4.17 0.59 o
-1 1 7 0.02 0.73 0.57 o
-4 2 7 0.77 1.42 0.63 o
-1 2 7 0.43 1.19 0.55 o
0 3 7 6.50 4.62 1.40 o
-3 0 8 32.60 35.42 2.09 o
-4 1 8 4.99 6.78 4.51 o
-2 1 8 7.10 4.66 1.97 o
-1 2 8 1.34 1.48 0.70 o
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 7843
