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_7024126
_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         'C66 H62 N6 O4 Os 2+, 2(F6 P 1-), 6(C2 H3 N)'
_chemical_formula_sum            'C78 H80 F12 N12 O4 Os P2'
_chemical_formula_weight         1729.69
_chemical_name_systematic
;
bis[5,5"-bis-(4-methoxy-2,6-dimethylphenyl)-
[2,2':6,2"]terpyridine]osmium(II) hexafluorophosphate
hexa-acetonitrile solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             05-09-14
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.9746(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.4529(4)
_cell_length_b                   11.8271(1)
_cell_length_c                   22.4142(2)
_cell_measurement_reflns_used    159774
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.0
_cell_volume                     7806.69(14)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            81476
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.762
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         9302
_refine_ls_number_restraints     415
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0375P)^2^+16.4115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                8424
_reflns_number_total             9306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            b911272c.txt
_cod_data_source_block           9b
_cod_database_code               7024126