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_7000910
_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_formula_moiety         'C60 H62 Ni N6 O12, 2(P F6), 2(C2 H6 O), H2 O'
_chemical_formula_sum            'C64 H76 F12 N6 Ni O15 P2'
_chemical_formula_weight         1517.96
_chemical_name_common
;
Bis(4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-
terpyridine)nickel(ii) bis(hexafluorophosphate) ethanol disolvate
monohydrate
;
_chemical_name_systematic
;
Bis[4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine]nickel(II)
bis(hexafluorophosphate) ethanol disolvate monohydrate

;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.801(2)
_cell_length_b                   20.582(2)
_cell_length_c                   25.813(3)
_cell_measurement_reflns_used    2072
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      39.99
_cell_measurement_theta_min      3.44
_cell_volume                     6801.0(15)
_computing_cell_refinement       'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  ' MRIA, SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  MRIA
_computing_structure_solution    MRIA
_diffrn_ambient_temperature      295(2)
_diffrn_detector_type            'Imaging Plate'
_diffrn_measurement_device       'Guinier camera G670'
_diffrn_radiation_monochromator  'Curved Germanium (111)'
_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'Fine focus X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3152
_pd_char_colour                  'light brown'
_pd_char_particle_morphology     'no specific habit'
_pd_instr_location
;
Dept. of Chemistry, Moscow State University, 119991 Moscow, Russia
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        80.00
_pd_meas_2theta_range_min        5.00
_pd_meas_number_of_points        7501
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        80.00
_pd_proc_2theta_range_min        4.00
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_pref_orient_corr
;
March-Dollase (Dollase, 1986);
direction of preferred orientation - 010,
texture parameter r=0.87(1).
;
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_prof_R_factor        0.0165
_pd_proc_ls_prof_wR_expected     0.0121
_pd_proc_ls_prof_wR_factor       0.0219
_pd_proc_wavelength              1.5406
_pd_spec_mounting
;
?
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.8083
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    55
_refine_ls_number_parameters     191
_refine_ls_number_restraints     202
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b819805e.txt
_cod_data_source_block           1
_cod_database_code               7000910