Synthesis and characterization of ruthenium and rhenium dyes with phosphonate anchoring groups.
Braumüller, Markus; Schulz, Martin; Staniszewska, Magdalena; Sorsche, Dieter; Wunderlin, Markus; Popp, Jürgen; Guthmuller, Julien; Dietzek, Benjamin; Rau, Sven; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9216–9228; doi:10.1039/c6dt01047d

data_7039148
_publ_section_title
;
 Synthesis and characterization of ruthenium and rhenium dyes with
 phosphonate anchoring groups.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9216
_journal_page_last               9228
_journal_paper_doi               10.1039/c6dt01047d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C23 H30 Cl N2 O9 P2 Re'
_chemical_formula_sum            'C23 H30 Cl N2 O9 P2 Re'
_chemical_formula_weight         762.08
_chemical_name_common            Re-L0
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-03-14T17:39:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-03-15 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                60.874(7)
_cell_angle_beta                 71.142(7)
_cell_angle_gamma                72.476(6)
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_cell_length_c                   12.3796(8)
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_cell_measurement_theta_min      3.804
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3385
_diffrn_measured_fraction_theta_full 0.997
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_diffrn_orient_matrix_UB_13      0.0516604
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_diffrn_orient_matrix_UB_22      -0.0047133
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_diffrn_orient_matrix_UB_33      -0.0347935
_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_theta_min         3.416
_exptl_absorpt_coefficient_mu    4.517
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.86999
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       fragment
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.1406
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+1.1045P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                5136
_reflns_number_total             5826
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01047d1.cif
_cod_data_source_block           shelx_x
_cod_depositor_comments
'Adding full bibliography for 7039148--7039151.cif.'
_cod_original_cell_volume        1426.4(2)
_cod_database_code               7039148