Manisyl-substituted polypyridine coordination compounds: Metallo-supramolecular networks of interdigitated double helices assembled via CH...pi and pi-pi interactions.
Klosterman, Jeremy K.; Linden, Anthony; Frantz, Derik K.; Siegel, Jay S.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1519–1531; doi:10.1039/b911272c

data_7024113
_publ_section_title
;
 Manisyl-substituted polypyridine coordination compounds:
 Metallo-supramolecular networks of interdigitated double helices
 assembled via CH...pi and pi-pi interactions.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1519
_journal_page_last               1531
_journal_paper_doi               10.1039/b911272c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C70 H62 Co N6 O4 2+, 2(F6 P 1-), 2(C2 H3 N)'
_chemical_formula_sum            'C74 H68 Co F12 N8 O4 P2'
_chemical_formula_weight         1482.26
_chemical_name_systematic
;
bis{8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-
dimethylphenyl)-pyridin-2-yl]-1,10-phenanthroline}cobalt(II)
hexafluorophosphate di-acetonitrile solvate
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      54
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             03-08-27
_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                   25.3072(4)
_cell_length_b                   12.5642(1)
_cell_length_c                   21.8238(3)
_cell_measurement_reflns_used    88463
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     6939.20(16)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68072
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     944
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1010P)^2^+3.9221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                4150
_reflns_number_total             6108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            b911272c.txt
_cod_data_source_block           4a
_cod_original_sg_symbol_H-M      'P c c a '
_cod_database_code               7024113