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_7039151
_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         'C35 H34 Cl N2 O9 P2 Re'
_chemical_formula_sum            'C35 H34 Cl N2 O9 P2 Re'
_chemical_formula_weight         910.23
_chemical_name_common            Re-L1
_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             2016-03-14T16:24:32-00:00
_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                98.3880(10)
_cell_angle_beta                 90.293(2)
_cell_angle_gamma                99.121(2)
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_cell_length_b                   17.7372(3)
_cell_length_c                   26.8707(4)
_cell_measurement_reflns_used    17058
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      3.449
_cell_volume                     3621.54(13)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3385
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_diffrn_orient_matrix_UB_13      -0.002649
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_diffrn_orient_matrix_UB_22      -0.0096489
_diffrn_orient_matrix_UB_23      -0.0115198
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_diffrn_orient_matrix_UB_32      0.0022564
_diffrn_orient_matrix_UB_33      -0.0239335
_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38852
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.401
_exptl_absorpt_coefficient_mu    3.573
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.90876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         14784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+5.8282P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                12134
_reflns_number_total             14784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01047d1.cif
_cod_data_source_block           Re-L1
_cod_depositor_comments
'Adding full bibliography for 7039148--7039151.cif.'
_cod_database_code               7039151