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_7228328
_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_formula_moiety         'C68 H136 Co2 N8 O12 S4 Si4, 6(C H4 O)'
_chemical_formula_sum            'C74 H160 Co2 N8 O18 S4 Si4'
_chemical_formula_weight         1808.55
_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   mixed
_audit_creation_date             2017-02-07T23:20:48-00:00
_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                90.85(8)
_cell_angle_beta                 112.01(7)
_cell_angle_gamma                92.77(6)
_cell_formula_units_Z            1
_cell_length_a                   11.947(7)
_cell_length_b                   15.360(14)
_cell_length_c                   15.374(17)
_cell_measurement_reflns_used    1752
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.74
_cell_volume                     2611(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.137
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20390
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.657
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.9173
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.15
_exptl_crystal_description       plate
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.131
_refine_diff_density_max         1.177
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         10568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0896P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.18
_reflns_Friedel_coverage         0
_reflns_number_gt                5513
_reflns_number_total             10568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00555e2.cif
_cod_data_source_block           aplado_19
_cod_database_code               7228328