#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/18/1511805.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_1511805
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                 90.84(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.762(2)
_cell_length_b                   11.781(6)
_cell_length_c                   6.281(7)
_cell_measurement_reflns_used    737
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      3.46
_cell_volume                     278.3(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         4490000
_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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            1203
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.63
_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    1.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             104
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.097
_refine_diff_density_min         -0.092
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       0.26(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0720
_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+0.4371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                153
_reflns_number_total             168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp311747m_si_002.cif
_cod_data_source_block           4pro_4.49GPa
_cod_original_cell_volume        278.4(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1511805
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 0.2113(17) 0.9506(4) 0.208(2) 0.046(8) Uani 1 1 d .
H1 H -0.0403 0.9461 0.1821 0.069 Uiso 1 1 calc R
H2 H 0.3353 0.9245 0.0852 0.069 Uiso 1 1 calc R
H3 H 0.2763 1.0279 0.2377 0.069 Uiso 1 1 calc R
C2 C 0.3113(16) 0.8761(3) 0.4004(18) 0.058(9) Uani 1 1 d .
H4 H 0.1816 0.9013 0.5241 0.069 Uiso 1 1 calc R
H5 H 0.5634 0.8837 0.4318 0.069 Uiso 1 1 calc R
C3 C 0.2233(14) 0.7512(3) 0.3544(16) 0.032(5) Uani 1 1 d .
H6 H -0.0276 0.7433 0.3285 0.048 Uiso 1 1 calc R
H8 H 0.2924 0.7056 0.4747 0.048 Uiso 1 1 calc R
H7 H 0.3501 0.7266 0.2312 0.048 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 110.6(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.534(14)
C2 C3 1.534(7)
