#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:44:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179672 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/25/4512518.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_4512518
loop_
_publ_author_name
'Bąk, Joanna M.'
'Gajda, Roman'
'Woźniak, Krzysztof'
_publ_section_title
;
 New High Pressure Crystal Structures of 2,2-Dimethylbutane and
 2,3-Dimethylaniline: Combined X-ray, Raman, and Theoretical Studies
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              45
_journal_paper_doi               10.1021/cg500998g
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C6 H14'
_chemical_formula_sum            'C6 H14'
_chemical_formula_weight         86.17
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-03-12
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8263(12)
_cell_length_b                   8.162(5)
_cell_length_c                   6.9926(8)
_cell_measurement_reflns_used    682
_cell_measurement_temperature    294.0(5)
_cell_measurement_theta_max      21.4540
_cell_measurement_theta_min      2.8150
_cell_volume                     560.8(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      294.0(5)
_diffrn_measured_fraction_theta_full 0.583
_diffrn_measured_fraction_theta_max 0.583
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1911
_diffrn_reflns_theta_full        20.74
_diffrn_reflns_theta_max         20.74
_diffrn_reflns_theta_min         2.82
_diffrn_source                   'Enhance (Ag) X-ray Source'
_exptl_absorpt_coefficient_mu    0.038
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             200
_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.169
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.116
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0499
_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)+(0.0225P)²+0.2565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                286
_reflns_number_total             374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500998g_si_002.cif
_cod_data_source_block           DMB
_cod_depositor_comments
'Adding full bibliography for 4512517--4512518.cif.'
_cod_database_code               4512518
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z-1/2'
8 'x, -y-1/2, z'
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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C2 C 0.8744(4) 0.7500 0.1507(4) 0.028(2) Uani 1 d 2 S T P
C3 C 0.9817(3) 0.7500 0.4704(4) 0.032(2) Uani 1 d 2 S T P
H3 H 1.036(2) 0.652(5) 0.427(3) 0.038 Uiso 1 d 1 R . .
C4 C 0.9760(4) 0.7500 0.6884(4) 0.041(2) Uani 1 d 2 S T P
C1 C 0.8442(3) 0.7500 0.3659(3) 0.024(2) Uani 1 d 2 S T P
C5 C 0.7622(3) 0.5976(6) 0.4160(3) 0.0337(15) Uani 1 d 1 . . .
H4A H 1.068(3) 0.7500 0.745(4) 0.049(10) Uiso 1 d 2 S T P
H2A H 0.934(2) 0.656(5) 0.116(3) 0.046(8) Uiso 1 d 1 . . .
H2B H 0.794(3) 0.7500 0.075(4) 0.031(8) Uiso 1 d 2 S T P
H4B H 0.924(2) 0.651(5) 0.736(3) 0.070(11) Uiso 1 d 1 . . .
H5A H 0.7419(19) 0.595(4) 0.550(3) 0.047(7) Uiso 1 d 1 . . .
H5B H 0.675(2) 0.591(4) 0.341(3) 0.040(6) Uiso 1 d 1 . . .
H5C H 0.813(3) 0.498(7) 0.385(3) 0.059(11) Uiso 1 d 1 . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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
C4 C3 C1 116.3(3) .
C2 C1 C3 107.3(2) .
C5 C1 C2 109.13(15) .
C5 C1 C2 109.13(15) 8_575
C5 C1 C3 110.86(16) .
C5 C1 C3 110.86(16) 8_575
C5 C1 C5 109.6(4) 8_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C1 1.534(4) .
C3 C4 1.526(4) .
C3 C1 1.536(4) .
C1 C5 1.522(4) 8_575
C1 C5 1.522(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C4 C3 C1 C2 180.0 .
C4 C3 C1 C5 -61.0(2) .
C4 C3 C1 C5 61.0(2) 8_575
