On the Colossal and Highly Anisotropic Thermal Expansion Exhibited by Imidazolium Salts
de Pedro, I.; García-Saiz, A.; Dupont, J.; Migowski, P.; Vallcorba, O.; Junquera, J.; Rius, J.; Rodríguez Fernández, J.; Crystal Growth & Design 15 (2015) 5207–; doi:10.1021/acs.cgd.5b00633

data_4516335
_publ_section_title
;
 On the Colossal and Highly Anisotropic Thermal Expansion Exhibited by
 Imidazolium Salts
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5207
_journal_paper_doi               10.1021/acs.cgd.5b00633
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C7 H13 N2, Br'
_chemical_formula_sum            'C7 H13 Br N2'
_chemical_formula_weight         205.09
_chemical_name_common
;
1-ethyl-2,3-dimethylimidazolium bromide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_Int_Tables_number      14
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.2869(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.35615(5)
_cell_length_b                   17.03644(11)
_cell_length_c                   6.87656(5)
_cell_measurement_temperature    350
_cell_volume                     948.664(11)
_computing_data_reduction        'DAJUST (Vallcorba et al., 2012)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'RIBOLS (Rius, 2012)'
_computing_structure_solution    'TALP (Vallcorba et al., 2012)'
_diffrn_ambient_temperature      350
_diffrn_detector                 MYTHEN-II
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.95336
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             416
_pd_instr_location
;
'BL04-MSPD, ALBA Synchrotron Light Source (SPAIN)'
;
_pd_meas_2theta_range_inc        0.006
_pd_meas_2theta_range_max        45.094
_pd_meas_2theta_range_min        2.026
_pd_meas_number_of_points        7179
_pd_proc_2theta_range_inc        0.006
_pd_proc_2theta_range_max        44.998
_pd_proc_2theta_range_min        4.000
_pd_proc_ls_background_function
'linear extrapolation of automatically determined points'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_wR_factor       0.081
_pd_proc_number_of_points        6849
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.989
_refine_ls_goodness_of_fit_all   5.347
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         520
_refine_ls_number_restraints     68
_refine_ls_R_I_factor            0.055
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.022
_refine_ls_weighting_details     1/Yobs
_refine_ls_weighting_scheme      calc
_cod_data_source_file            cg5b00633_si_003.cif
_cod_data_source_block           edimimBr_350K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Monoclinic' was
changed to 'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4516335