Ni(II), Co(II), Cu(II), Zn(II) and Na(I) complexes of a hybrid ligand 4′-(4‴-benzo-15-crown-5)-methyloxy-2,2′:6′,2″-terpyridine
Logacheva, Nadezhda M.; Baulin, Vladimir E.; Tsivadze, Aslan Yu.; Pyatova, Elena N.; Ivanova, Irina S.; Velikodny, Yurii A.; Chernyshev, Vladimir V.; Dalton Transactions  (2009) 2482–2489; doi:10.1039/b819805e

data_7000916
_publ_section_title
;
 Ni(II), Co(II), Cu(II), Zn(II) and Na(I) complexes of a hybrid ligand
 4&#x2032;-(4&#x2034;-benzo-15-crown-5)-methyloxy-2,2&#x2032;:6&#x2032;,2&#x2033;-terpyridine
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2482
_journal_page_last               2489
_journal_paper_doi               10.1039/b819805e
_journal_year                    2009
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C63 H62 Cu N9 Na2 O12 S3, C N S, C2 H3 N'
_chemical_formula_sum            'C66 H65 Cu N11 Na2 O12 S4'
_chemical_formula_weight         1442.10
_chemical_name_common
;
((4'-(4'''-Benzo-15-crown-5-sodium thiocyanate)-methyloxy-
2,2':6',2''-terpyridine) (4'-(4'''-benzo-15-crown-5-sodium
dithiocyanate)-methyloxy-2,2':6',2''-terpyridine)) copper(ii)
thiocyanate acetonitrile
;
_chemical_name_systematic
;
{[4'-(4'''-Benzo-15-crown-5-sodium thiocyanate)-
methyloxy-2,2':6',2''-terpyridine]
[4'-(4'''-benzo-15-crown-5-sodium dithiocyanate)-methyloxy-2,2':6',2''-
terpyridine]} copper(II) thiocyanate acetonitrile
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           manual
_cell_angle_alpha                67.047(11)
_cell_angle_beta                 62.366(11)
_cell_angle_gamma                87.686(12)
_cell_formula_units_Z            1
_cell_length_a                   12.674(2)
_cell_length_b                   12.833(2)
_cell_length_c                   13.256(3)
_cell_measurement_reflns_used    3832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.25
_cell_measurement_theta_min      5.01
_cell_volume                     1732.6(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_structure_refinement  'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_structure_solution    'Fox (Favre-Nicolin & Cerny, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Bruker Kappa APEXII area-detector diffractometer'
_diffrn_measurement_method       '\o and \f scans'
_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  0.1866
_diffrn_reflns_av_sigmaI/netI    0.4319
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17928
_diffrn_reflns_theta_full        23.75
_diffrn_reflns_theta_max         23.75
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism?
_exptl_crystal_F_000             749
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5206
_refine_ls_number_restraints     315
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.2783
_refine_ls_R_factor_gt           0.1571
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3578
_refine_ls_wR_factor_ref         0.4319
_reflns_number_gt                1543
_reflns_number_total             5206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819805e.txt
_cod_data_source_block           11
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7000916