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_7228329
_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_sum            'C30 H65 N3 Ni O6 S2 Si2'
_chemical_formula_weight         742.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-11-02T00:48:35-00:00
_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
_cell_angle_beta                 103.618(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3711(16)
_cell_length_b                   32.952(5)
_cell_length_c                   9.5370(11)
_cell_measurement_reflns_used    18096
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.95
_cell_volume                     4389.3(10)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0759
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            33287
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.521
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.9512
_exptl_absorpt_correction_T_min  0.8039
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       needle
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0518
_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^)+(0.1435P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.2048
_reflns_Friedel_coverage         0
_reflns_number_gt                6267
_reflns_number_total             8596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00555e2.cif
_cod_data_source_block           aplado_13_sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7228329
_shelx_res_checksum              97927
_shelx_fab_checksum              76709