Building Multistate Redox-Active Architectures Using Metal-Complex Functionalized Perylene Bis-imides
Gudrun Goretzki; E. Stephen Davies; Stephen P. Argent; John E. Warren; Alexander J. Blake; Neil R. Champness; Inorganic Chemistry 48 (2009) 10264–10274; doi:10.1021/ic901379d

data_4303491
_publ_section_title
;
Building Multistate Redox-Active Architectures Using Metal-Complex
Functionalized Perylene Bis-imides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10264
_journal_page_last               10274
_journal_paper_doi               10.1021/ic901379d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C46 H36 Co2 N2 O4 S4, C7 H8, C3.5 H4'
_chemical_formula_sum            'C56.5 H48 Co2 N2 O4 S4'
_chemical_formula_weight         1065.07
_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                95.1290(10)
_cell_angle_beta                 108.2140(10)
_cell_angle_gamma                108.3760(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2568(6)
_cell_length_b                   13.7187(6)
_cell_length_c                   14.9131(7)
_cell_measurement_reflns_used    9397
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.32
_cell_volume                     2391.20(19)
_computing_cell_refinement       'Bruker SAINT v7.23A'
_computing_data_collection       'Bruker SMART apex2 v2.1-0'
_computing_data_reduction        'Bruker SAINT v7.23A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART ApexII CCD Diffractometer'
_diffrn_measurement_method       'thin slice \w scans'
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           SYNCHROTRON
_diffrn_radiation_wavelength     0.69110
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27294
_diffrn_reflns_theta_full        29.60
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_correction_T_min  0.7573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         14145
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+1.1533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                11253
_reflns_number_total             14145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901379d_si_002_3.cif
_cod_data_source_block           1xcobum
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C56.50 H48 Co2 N2 O4 S4'
_cod_database_code               4303491