3d Element Complexes of Pentadentate Bipyridine-Pyridine-Based Ligand Scaffolds: Structures and Photocatalytic Activities
Cyril Bachmann; Miguel Guttentag; Bernhard Spingler; Roger Alberto; Inorganic Chemistry 52 (2013) 6055–6061; doi:10.1021/ic4004017

data_4334917
_publ_section_title
;
 3d Element Complexes of Pentadentate Bipyridine-Pyridine-Based Ligand
 Scaffolds: Structures and Photocatalytic Activities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6055
_journal_page_last               6061
_journal_paper_doi               10.1021/ic4004017
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C26 H19 N5 O'
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_atom_sites_solution_secondary   difmap
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_computing_data_collection       'CrysAlis^Pro^ (Oxford, 2007)'
_computing_data_reduction        'CrysAlis^Pro^ (Oxford, 2007)'
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_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
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_diffrn_measured_fraction_theta_max 0.9714
_diffrn_measurement_device_type  'Oxford Xcalibur Ruby CCD'
_diffrn_measurement_method       '\o oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       23
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10818
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_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.94
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_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_correction_T_min  0.6936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
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_refine_diff_density_max         0.312
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_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0471P)^2^+0.5017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4004017_L2-2.cif
_cod_data_source_block           cb300812
_cod_original_cell_volume        2007.6(3)
_cod_database_code               4334917