The application of inelastic neutron scattering to investigate the interaction of methyl propanoate with silica.
McFarlane, Andrew R.; Geller, Hannah; Silverwood, Ian P.; Cooper, Richard I.; Watkin, David J.; Parker, Stewart F.; Winfield, John M.; Lennon, David; Physical chemistry chemical physics : PCCP 18 (2016) 17210–17216; doi:10.1039/c6cp01276k

data_7225252
_publ_section_title
;
 The application of inelastic neutron scattering to investigate the
 interaction of methyl propanoate with silica.
;
_journal_issue                   26
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              17210
_journal_page_last               17216
_journal_paper_doi               10.1039/c6cp01276k
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C4 H8 O2'
_chemical_formula_sum            'C4 H8 O2'
_chemical_formula_weight         88.11
_chemical_melting_point          185
_chemical_name_common            'Methyl propionate'
_chemical_name_systematic        'Methyl propanoate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2016-02-16 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                87.987(3)
_cell_angle_beta                 89.585(3)
_cell_angle_gamma                84.399(4)
_cell_formula_units_Z            4
_cell_length_a                   5.9523(5)
_cell_length_b                   6.7864(5)
_cell_length_c                   12.7209(11)
_cell_measurement_reflns_used    1829
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      5
_cell_volume                     511.08(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK '
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6235
_diffrn_reflns_theta_full        25.090
_diffrn_reflns_theta_max         26.135
_diffrn_reflns_theta_min         5.337
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             192
_exptl_crystal_recrystallization_method 'Zone refinement of a frozen sample'
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_size_rad          0.050
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8768
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1996
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.0001038
_refine_ls_shift/su_mean         0.0000155
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.20P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2120
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2120
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1419
_reflns_number_total             1996
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.68
_oxford_diffrn_Wilson_scale      0.37
_oxford_refine_ls_r_factor_ref   0.0893
_oxford_refine_ls_scale          1.75(4)
_oxford_reflns_number_all        1996
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c6cp01276k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225252.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7225252
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT O    (    1 ,X'S,U'S)  UNTIL C    (   12 ) 
CONT H    (   43 ,X'S)  UNTIL H    (  121 ) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;