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_7037681
_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         '2(C68 H44 Cu2 N4 O6), 8(O), C Cl3'
_chemical_formula_sum            'C137 H88 Cl3 Cu4 N8 O20'
_chemical_formula_weight         2526.66
_chemical_name_systematic
;
 ? 
;
_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             2015-11-03
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-03 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.470(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0398(9)
_cell_length_b                   21.6349(7)
_cell_length_c                   31.0856(15)
_cell_measurement_reflns_used    19072
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.0390
_cell_measurement_theta_min      3.8880
_cell_volume                     12591.7(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1895
_diffrn_reflns_av_unetI/netI     0.5255
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            160890
_diffrn_reflns_theta_full        32.84
_diffrn_reflns_theta_max         32.84
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.9243
_exptl_absorpt_correction_T_min  0.8894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue''
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tiny plate'
_exptl_crystal_F_000             5172
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.540
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         42728
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.741
_refine_ls_R_factor_all          0.4173
_refine_ls_R_factor_gt           0.1272
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1841P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3435
_refine_ls_wR_factor_ref         0.3977
_reflns_number_gt                6641
_reflns_number_total             42728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03407h2.cif
_cod_data_source_block           Compound8CHCl38H2O
_cod_depositor_comments
'Adding full bibliography for 7037677--7037681.cif.'
_cod_original_cell_volume        12591.7(9)
_cod_database_code               7037681
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C137-Cl3 = Cl2-Cl1
 1.7 with sigma of 0.02
3. Others
 Fixed Sof: O20A(0.5) O20(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C36(H36), C37(H37),
 C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C47(H47), C48(H48), C50(H50),
  C51(H51), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C61(H61),
 C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C70(H70), C71(H71), C73(H73),
  C74(H74), C75(H75), C76(H76), C79(H79), C81(H81), C82(H82), C84(H84),
 C85(H85), C87(H87), C88(H88), C90(H90), C91(H91), C92(H92), C95(H95), C96(H96),
  C97(H97), C98(H98), C100(H100), C101(H101), C104(H104), C105(H105),
 C107(H107), C108(H108), C109(H109), C110(H110), C113(H113), C115(H115),
 C116(H116), C118(H118), C119(H119), C121(H121), C122(H122), C124(H124),
 C125(H125), C126(H126), C129(H129), C130(H130), C131(H131), C132(H132),
 C134(H134), C135(H135)
;
_olex2_submission_special_instructions 'No special instructions were received'