Mixed chloridometallate(ii) ionic liquids with tunable color and optical response for potential ammonia sensors
Behrens, Karsten; Balischewski, Christian; Sperlich, Eric; Menski, Antonia; Balderas-Valadez, Ruth Fabiola; Pacholski, Claudia; Günter, Christina; Lubahn, Susanne; Kelling, Alexandra; Taubert, Andreas; RSC Advances 12 (2022) 35072–35082; doi:10.1039/D2RA05581C

data_7245986
_publ_section_title
;
 Mixed chloridometallate(ii) ionic liquids with tunable color and optical
 response for potential ammonia sensors
;
_journal_issue                   54
_journal_name_full               'RSC Advances'
_journal_page_first              35072
_journal_page_last               35082
_journal_paper_doi               10.1039/D2RA05581C
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         '2(C9 H14 N), Cl4 Ni'
_chemical_formula_sum            'C18 H28 Cl4 N2 Ni'
_chemical_formula_weight         472.91
_chemical_name_systematic
; 
 Bis(N-butylpyridinium) tetrachloridonickelate(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-11 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.5290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4965(3)
_cell_length_b                   18.4666(4)
_cell_length_c                   16.7917(3)
_cell_measurement_reflns_used    122703
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      36.19
_cell_measurement_theta_min      2.56
_cell_volume                     4500.08(16)
_computing_cell_refinement       'X-AREA (Stoe, 2015)'
_computing_data_collection       'X-AREA (Stoe, 2015)'
_computing_data_reduction        'X-RED (Stoe, 2015)'
_computing_publication_material
;
SHELXL-2018/3 (Sheldrick, 2018)
Diamond (Blankenburg, 2020)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector                 'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
; 
 3118 frames, exposure time = 15 s per frame,
 detector distance = 60 mm, \D\w = 0.5 \%
;
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '0.3 mm diameter'
_diffrn_radiation_monochromator  'graded multilayer mirror'
_diffrn_radiation_source         'Genix Microfocus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            82567
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.558
_diffrn_source_current           1.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.368
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'STOE X-AREA (STOE & Cie, 2015)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.560
_exptl_crystal_size_min          0.430
_exptl_crystal_size_rad          0.342
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00149(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+1.7557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7041
_reflns_number_total             7897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra05581c2.cif
_cod_data_source_block           Behr12p
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245986
_shelx_res_checksum              47027