Structural, spectral and magnetic properties of Ni(II), Co(II) and Cd(II) compounds with imidazole derivatives and silanethiolate ligands
Kowalkowska, Daria; Dołęga, Anna; Nedelko, Natalia; Hnatejko, Zbigniew; Ponikiewski, Łukasz; Matracka, Alicja; Ślawska-Waniewska, Anna; Strągowska, Alicja; Słowy, Klaudia; Gazda, Maria; Pladzyk, Agnieszka; CrystEngComm  (2017) –; doi:10.1039/C7CE00555E

data_7228325
_publ_section_title
;
 Structural, spectral and magnetic properties of Ni(II), Co(II) and Cd(II)
 compounds with imidazole derivatives and silanethiolate ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00555E
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C40 H56 N8 Ni2 O8, 9(C H Cl3)'
_chemical_formula_sum            'C49 H65 Cl27 N8 Ni2 O8'
_chemical_formula_weight         1968.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-02-22T08:21:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-03-15 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                87.591(4)
_cell_angle_beta                 78.654(4)
_cell_angle_gamma                88.153(4)
_cell_formula_units_Z            2
_cell_length_a                   14.0403(7)
_cell_length_b                   16.2198(8)
_cell_length_c                   18.3694(9)
_cell_measurement_reflns_used    8577
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4678
_cell_measurement_theta_min      2.2586
_cell_volume                     4096.7(4)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0371133
_diffrn_orient_matrix_UB_12      0.0249413
_diffrn_orient_matrix_UB_13      -0.0115697
_diffrn_orient_matrix_UB_21      -0.030601
_diffrn_orient_matrix_UB_22      -0.0345429
_diffrn_orient_matrix_UB_23      0.0043842
_diffrn_orient_matrix_UB_31      -0.0185119
_diffrn_orient_matrix_UB_32      0.0100805
_diffrn_orient_matrix_UB_33      0.0374165
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.1523
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27311
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.386
_exptl_absorpt_coefficient_mu    1.39
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       block
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         3.072
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         17364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1344P)^2^+5.9357P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2788
_reflns_Friedel_coverage         0
_reflns_number_gt                10551
_reflns_number_total             17364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00555e2.cif
_cod_data_source_block           ap2_14a
_cod_database_code               7228325
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.759