Phenolate based metallomacrocyclic xanthate complexes of Co(II)/Cu(II) and their exclusive deployment in [2 : 2] binuclear N,O-Schiff base macrocycle formation and in vitro anticancer studies.
Singh, Vinay K.; Kadu, Rahul; Roy, Hetal; Raghavaiah, Pallepogu; Mobin, Shaikh M.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1443–1454; doi:10.1039/c5dt03407h

data_7037677
_publ_section_title
;
 Phenolate based metallomacrocyclic xanthate complexes of Co(II)/Cu(II)
 and their exclusive deployment in [2&#x2009;:&#x2009;2] binuclear
 N,O-Schiff base macrocycle formation and in vitro anticancer studies.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1443
_journal_page_last               1454
_journal_paper_doi               10.1039/c5dt03407h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C68 H44 Co2 N4 O6'
_chemical_formula_sum            'C68 H44 Co2 N4 O6'
_chemical_formula_weight         1130.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_date             2015-10-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-19 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.358(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.840(3)
_cell_length_b                   12.679(3)
_cell_length_c                   37.680(8)
_cell_measurement_reflns_used    5488
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.29
_cell_volume                     5632(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            58626
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.70
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.863424
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0403 before and 0.0312 after correction.
The Ratio of minimum to maximum transmission is 0.8634.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tiny plate'
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                5150
_reflns_number_total             11149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03407h2.cif
_cod_data_source_block           Compound6
_cod_depositor_comments
'Adding full bibliography for 7037677--7037681.cif.'
_cod_database_code               7037677
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C28(H28), C29(H29), C33(H33), C34(H34), C36(H36), C39(H39), C40(H40),
 C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C50(H50), C51(H51), C52(H52),
  C53(H53), C55(H55), C56(H56), C58(H58), C61(H61), C62(H62), C63(H63),
 C64(H64), C66(H66), C67(H67), C69(H69), C70(H70)
;
_olex2_submission_special_instructions 'No special instructions were received'