Programmed multiple complexation for the creation of helical structures from acyclic phenol-bipyridine oligomer ligands.
Akine, Shigehisa; Nagumo, Hiroki; Nabeshima, Tatsuya; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15974–15986; doi:10.1039/c3dt51240a

data_7023368
_publ_section_title
;
 Programmed multiple complexation for the creation of helical structures
 from acyclic phenol-bipyridine oligomer ligands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15974
_journal_page_last               15986
_journal_paper_doi               10.1039/c3dt51240a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         C80.25H88Co3N6O13.75
_chemical_formula_sum            'C80.25 H88 Co3 N6 O13.75'
_chemical_formula_weight         1533.36
_chemical_name_common            '[LCo3(OAc)3(OMe)](MeOH)1.25(Et2O)0.5(H2O)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.059(7)
_cell_angle_beta                 67.877(7)
_cell_angle_gamma                66.888(7)
_cell_formula_units_Z            2
_cell_length_a                   15.1439(16)
_cell_length_b                   15.7323(15)
_cell_length_c                   17.9697(18)
_cell_measurement_reflns_used    19937
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.64
_cell_volume                     3625.9(7)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2009)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer confocal mirror'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1365
_diffrn_reflns_av_sigmaI/netI    0.3554
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19937
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.9779
_exptl_absorpt_correction_T_min  0.8960
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1605
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         12623
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.2532
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.2206
_reflns_number_gt                4819
_reflns_number_total             12623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51240a.txt
_cod_data_source_block           L2Co3
_cod_original_cell_volume        3625.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023368