Unprecedented non-cytotoxic [CoIII4LnIII]-core complexes with a tripodal oxime ligand ‒ synthesis, structure, properties and potential applications
Premužić, Dejan; Muche, Simon; Hołyńska, Małgorzata; New Journal of Chemistry 38 (2014) 2894–; doi:10.1039/c4nj00194j

data_7054297
_publ_section_title
;
 Unprecedented non-cytotoxic [CoIII4LnIII]-core complexes with a tripodal
 oxime ligand -- synthesis, structure, properties and potential
 applications
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2894
_journal_paper_doi               10.1039/c4nj00194j
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety
'C36 H69 Co4 N16 O16 Sm, 4(Cl O4), 1.2(CH4O), 0.4(H2O)'
_chemical_formula_sum            'C37.2 H74.6 Cl4 Co4 N16 O33.6 Sm'
_chemical_formula_weight         1811.59
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 94.40(3)
_cell_angle_gamma                111.71(3)
_cell_formula_units_Z            2
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_cell_length_b                   15.138(4)
_cell_length_c                   20.883(5)
_cell_measurement_reflns_used    8867
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      1.4
_cell_volume                     3452.5(18)
_computing_cell_refinement       'X-area 1.54 (Stoe, 2009)'
_computing_data_collection       'X-area 1.54 (Stoe, 2009)'
_computing_data_reduction        'X-area 1.54 (Stoe, 2009)'
_computing_molecular_graphics    'Diamond 3.2i (Crystal Impact GbR, 2012)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.3257
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25416
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_exptl_crystal_colour            orange
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.99
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12099
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      0.681
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_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
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_reflns_number_gt                3873
_reflns_number_total             12099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4nj00194j2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3452.5(17)
_cod_original_formula_sum        'C37.20 H74.60 Cl4 Co4 N16 O33.60 Sm'
_cod_database_code               7054297
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.942
_shelxl_version_number           2013-4
_shelx_res_checksum              48509