Structural and physical properties of a new reversible and continuous thermochromic ionic liquid in a wide temperature interval: [BMIM]4[Ni(NCS)6]
López Lago, Elena; Seijas, Julio A.; de Pedro, Imanol; Rodríguez Fernández, Jesús; Vázquez-Tato, M. Pilar; González, Jesús Antonio; Rilo, Esther; Segade, Luisa; Cabeza, Oscar; Rodríguez Fernández, Carlos Damián; Arosa, Yago; Algnamat, Bilal S.; Varela, Luis M.; Troncoso, Jacobo; de la Fuente, Raúl; New Journal of Chemistry 42 (2018) 15561–; doi:10.1039/C8NJ03294G

data_7057651
_publ_section_title
;
 Structural and physical properties of a new reversible and continuous
 thermochromic ionic liquid in a wide temperature interval:
 [BMIM]4[Ni(NCS)6]
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15561
_journal_paper_doi               10.1039/C8NJ03294G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C6 N6 Ni S6, 4(C8 H15 N2)'
_chemical_formula_sum            'C38 H60 N14 Ni S6'
_chemical_formula_weight         964.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-06 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.6800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7258(6)
_cell_length_b                   16.6834(9)
_cell_length_c                   22.5773(12)
_cell_measurement_reflns_used    5058
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.23
_cell_measurement_theta_min      2.61
_cell_volume                     5044.0(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_number            8590
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.531
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.7001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       prism
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8590
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0218P)^2^+4.0078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5392
_reflns_number_total             8590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03294g2.cif
_cod_data_source_block           200K
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_diffrn_radiation_monochromador' replaced with
'_diffrn_radiation_monochromator' as specified in the replacement
file
'/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 

 Adding full bibliography for 7057651--7057653.cif.
;
_cod_database_code               7057651
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.948
_shelx_res_checksum              1096