A family of complexes with N scorpionate- type and other N-donor ligands obtained in situ from pyrazole derivative and zerovalent cobalt. Physicochemical and cytotoxicity studies.
Adach, Anna; Daszkiewicz, Marek; Tyszka-Czochara, Małgorzata; RSC Adv.  (2016) –; doi:10.1039/C6RA06439F

data_7225020
_publ_section_title
;
 A family of complexes with N scorpionate- type and other N-donor ligands
 obtained in situ from pyrazole derivative and zerovalent cobalt.
 Physicochemical and cytotoxicity studies.
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA06439F
_journal_year                    2016
_chemical_formula_moiety         'C18 H27 Cl Co N7, C5 H8 Cl3 N2 Zn'
_chemical_formula_sum            'C23 H35 Cl4 Co N9 Zn'
_chemical_formula_weight         703.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-30 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.778(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4641(7)
_cell_length_b                   11.5385(5)
_cell_length_c                   20.0151(8)
_cell_measurement_reflns_used    4881
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.52
_cell_volume                     3143.4(3)
_computing_cell_refinement       'CrysAlis 1.171.32.18'
_computing_data_collection       'CrysAlis 1.171.32.18'
_computing_data_reduction        'CrysAlis 1.171.32.18'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27093
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis 1.171.32.18'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1444
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         7130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                4881
_reflns_number_total             7130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra06439f2.cif
_cod_data_source_block           15-a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        3143.4(2)
_cod_original_sg_symbol_H-M      'P 1 2(1)/c 1'
_cod_database_code               7225020