New isomeric Ni(NCS)2 coordination compounds: crystal structures, magnetic properties as well as ex situ and in situ investigations on their synthesis and transition behaviour
Wellm, Carsten; Neumann, Tristan; Ceglarska, Magdalena; Gallo, Gianpiero; Rams, Michał; Dinnebier, Robert E.; Nather, Christian; CrystEngComm  (2020) –; doi:10.1039/D0CE00181C

data_7240020
_publ_section_title
;
 New isomeric Ni(NCS)2 coordination compounds: crystal structures,
 magnetic properties as well as ex situ and in situ investigations on
 their synthesis and transition behaviour
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00181C
_journal_year                    2020
_chemical_formula_moiety         'C16 H18 N4 Ni S2'
_chemical_formula_sum            'C16 H18 N4 Ni S2'
_chemical_formula_weight         389.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-28 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                106.440(4)
_cell_angle_beta                 94.390(4)
_cell_angle_gamma                111.050(4)
_cell_formula_units_Z            4
_cell_length_a                   10.1030(6)
_cell_length_b                   11.2150(6)
_cell_length_c                   18.5450(9)
_cell_measurement_reflns_used    17026
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.044
_cell_measurement_theta_min      2.004
_cell_volume                     1843.20(19)
_computing_cell_refinement       'X-Area (STOE, 2010)'
_computing_data_collection       'X-Area (STOE, 2010)'
_computing_data_reduction        'X-Area (STOE, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17026
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.044
_diffrn_reflns_theta_min         2.004
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.8859
_exptl_absorpt_correction_T_min  0.7428
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.1332
_exptl_crystal_size_mid          0.0824
_exptl_crystal_size_min          0.0612
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0572P)^2^+0.1279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6573
_reflns_number_total             7957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00181c2.cif
_cod_data_source_block           cw1246
_cod_original_cell_volume        1843.20(18)
_cod_database_code               7240020
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              6101