Pressure-induced phase separation of miscible liquids: 1 : 1 n-pentane/iso-pentane
Liu, X.; Pulham, C. R.; CrystEngComm 22 (2020) 8251–8255; doi:10.1039/D0CE01335H

data_7241928
_publ_section_title
;
 Pressure-induced phase separation of miscible liquids:
 1&#x2009;:&#x2009;1 n-pentane/iso-pentane
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              8251
_journal_page_last               8255
_journal_paper_doi               10.1039/D0CE01335H
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C5 H12'
_chemical_formula_sum            'C5 H12'
_chemical_formula_weight         72.15
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc260y9h
_audit_creation_date             2020-09-01
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2020-09-01 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7996(7)
_cell_length_b                   8.2477(13)
_cell_length_c                   14.205(4)
_cell_measurement_reflns_used    864
_cell_measurement_temperature    275.2
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      4.94
_cell_volume                     445.16(17)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      275.2
_diffrn_measured_fraction_theta_full 0.586
_diffrn_measured_fraction_theta_max 0.587
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.586
_diffrn_reflns_Laue_measured_fraction_max 0.587
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2022
_diffrn_reflns_point_group_measured_fraction_full 0.586
_diffrn_reflns_point_group_measured_fraction_max 0.587
_diffrn_reflns_theta_full        24.958
_diffrn_reflns_theta_max         24.958
_diffrn_reflns_theta_min         4.943
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_description       plate
_exptl_crystal_F_000             168
_exptl_crystal_preparation       'at 3.3 GPa'
_refine_diff_density_max         0.118
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.0577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                186
_reflns_number_total             233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01335h2.cif
_cod_data_source_block           pentane_pbcn
_cod_database_code               7241928
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00A(0.5) H00B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C001(H00A,H00B), C002(H00D,H00C)
3.b Idealised Me refined as rotating group:
 C003(H00E,H00F,H00G)
;
_shelx_res_checksum              66241
_olex2_submission_special_instructions 'No special instructions were received'