Ionic liquid, glass or crystalline solid? Structures and thermal behaviour of (C4mim)2CuCl3.
Zürner, Philipp; Schmidt, Horst; Bette, Sebastian; Wagler, Jörg; Frisch, Gero; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3327–3333; doi:10.1039/c5dt03772g

data_7037954
_publ_section_title
;
 Ionic liquid, glass or crystalline solid? Structures and thermal
 behaviour of (C4mim)2CuCl3.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3327
_journal_page_last               3333
_journal_paper_doi               10.1039/c5dt03772g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C16 H30 Cl3 Cu N4'
_chemical_formula_weight         448.33
_chemical_melting_point          320
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Hygroscopic'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-25 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.30(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.990(6)
_cell_length_b                   11.404(4)
_cell_length_c                   8.386(4)
_cell_measurement_temperature    233(2)
_cell_volume                     1113.7(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      233(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      ' 73 frames, detector distance = 120 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3438
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.500
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.9139
_exptl_absorpt_correction_T_min  0.8026
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Coppens 1970'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       flaky
_exptl_crystal_F_000             468
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 694 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.0069(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2170
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+4.6134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.754
_reflns_friedel_fraction_full    0.849
_reflns_friedel_fraction_max     0.830
_reflns_number_gt                1853
_reflns_number_total             2170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03772g2.cif
_cod_data_source_block           cuclbmin_233k
_cod_depositor_comments
'Adding full bibliography for 7037952--7037954.cif.'
_cod_original_cell_volume        1113.8(9)
_cod_database_code               7037954
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              92030