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_4334912
_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 Br2 Fe N5 O'
_chemical_formula_weight         633.13
_chemical_name_systematic
; 
 ? 
;
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_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      183(2)
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.873
_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       15
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_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_max         30.84
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    3.982
_exptl_absorpt_correction_T_max  0.8257
_exptl_absorpt_correction_T_min  0.5290
_exptl_absorpt_correction_type   multi-scan
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
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_refine_diff_density_max         0.637
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0273P)^2^+0.2529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                4997
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4004017_2b.cif
_cod_data_source_block           cb140212
_cod_database_code               4334912