Immobilisation of electroactive macrocyclic complexes within titania films.
Bernhardt, Paul V.; Kilah, Nathan L.; Meacham, Andrew P.; Meredith, Paul; Vogel, Robert; Dalton transactions (Cambridge, England : 2003)  (2005) 2508–2515; doi:10.1039/b505917h

data_7008680
_publ_section_title
;
 Immobilisation of electroactive macrocyclic complexes within titania
 films.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2508
_journal_page_last               2515
_journal_paper_doi               10.1039/b505917h
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H36 Co N6 O3, Cl O4, 5(H2 O)'
_chemical_formula_sum            'C20 H46 Cl Co N6 O12'
_chemical_formula_weight         657.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2005-04-06T11:59:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.01(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.235(3)
_cell_length_b                   24.023(3)
_cell_length_c                   13.845(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.768
_cell_measurement_theta_min      11.306
_cell_measurement_wavelength     0.71073
_cell_volume                     2904.0(11)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.29807E-1
_diffrn_orient_matrix_UB_12      -0.38147E-1
_diffrn_orient_matrix_UB_13      -0.28326E-1
_diffrn_orient_matrix_UB_21      0.99978E-1
_diffrn_orient_matrix_UB_22      -0.14878E-1
_diffrn_orient_matrix_UB_23      0.45648E-1
_diffrn_orient_matrix_UB_31      -0.47159E-1
_diffrn_orient_matrix_UB_32      -0.00742
_diffrn_orient_matrix_UB_33      0.54326E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5441
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.7
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        19
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.751
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1708P)^2^+2.5288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2381
_reflns_number_gt                3606
_reflns_number_total             5105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505917h.txt
_cod_data_source_block           2000nk6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7008680
_diffrn_standards_decay_corr_max 1.727
_diffrn_standards_decay_corr_min 0.969