Synthesis, characterization, and cytotoxic properties of mono- and di-nuclear cobalt(ii)-polypyridyl complexes.
Eskandari, Arvin; Kundu, Arunangshu; Lu, Chunxin; Ghosh, Sushobhan; Suntharalingam, Kogularamanan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 5755–5763; doi:10.1039/c8dt00577j

data_7045867
_publ_section_title
;
 Synthesis, characterization, and cytotoxic properties of mono- and
 di-nuclear cobalt(ii)-polypyridyl complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5755
_journal_page_last               5763
_journal_paper_doi               10.1039/c8dt00577j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C58 H44 Co2 N22 O12'
_chemical_formula_sum            'C58 H44 Co2 N22 O12'
_chemical_formula_weight         1359.01
_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'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-03-13
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;
Olex2 1.2-alpha
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5470)
;
_audit_update_record
;
2018-03-13 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                106.656(8)
_cell_angle_beta                 99.420(8)
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_cell_length_a                   7.7180(12)
_cell_length_b                   14.973(2)
_cell_length_c                   15.659(2)
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_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.34
_cell_volume                     1648.5(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20597
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.796
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_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         5761
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_refine_ls_R_factor_all          0.0781
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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^)+(0.0942P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4141
_reflns_number_total             5761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00577j2.cif
_cod_data_source_block           sg8a_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7045866--7045867.cif.'
_cod_database_code               7045867
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, Co1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C26(H26), C29(H29), C24(H24), C20(H20), C1(H1), C19(H19),
 C15(H15), C18(H18), C7(H7), C12(H12), C5(H5), C25(H25), C6(H6), C14(H14),
 C13(H13), C28(H28), C2(H2), C3(H3)
;
_shelx_res_checksum              87630
_shelx_fab_checksum              74338
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'