Chromophoric dipyrrin complexes capable of binding to TiO2: synthesis, structure and spectroscopy.
Hall, Jeremy D.; McLean, Tracey M.; Smalley, Serena J.; Waterland, Mark R.; Telfer, Shane G.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 437–445; doi:10.1039/b912332f

data_7024185
_publ_section_title
;
 Chromophoric dipyrrin complexes capable of binding to TiO2: synthesis,
 structure and spectroscopy.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              437
_journal_page_last               445
_journal_paper_doi               10.1039/b912332f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '0.5(C42H30RuN6O4), (C5H12)'
_chemical_formula_sum            'C52 H54 N6 O4 Ru'
_chemical_formula_weight         928.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   12.4091(12)
_cell_length_b                   10.8412(8)
_cell_length_c                   33.848(3)
_cell_measurement_reflns_used    1139
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      143.42
_cell_measurement_theta_min      13.39
_cell_volume                     4553.6(7)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_source         'Rigaku MM007 rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1398
_diffrn_reflns_av_sigmaI/netI    0.1231
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            21994
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         6.69
_exptl_absorpt_coefficient_mu    3.203
_exptl_absorpt_correction_T_max  0.9387
_exptl_absorpt_correction_T_min  0.5667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.737
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.00007(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.1215
_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^)+(0.1366P)^2^+22.6792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2716
_refine_ls_wR_factor_ref         0.2901
_reflns_number_gt                2307
_reflns_number_total             3247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912332f.txt
_cod_data_source_block           '[Ru(bipy)(1b)2]'
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7024185