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_7039149
_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         'C15 H14 Br N2 O9 P2 Re, 2(C H4 O)'
_chemical_formula_sum            'C17 H22 Br N2 O11 P2 Re'
_chemical_formula_weight         758.41
_chemical_name_common            Re-L0_OH
_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             2016-03-14T18:29:21-00:00
_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                68.954(4)
_cell_angle_beta                 82.163(3)
_cell_angle_gamma                81.699(4)
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_cell_length_b                   14.0611(7)
_cell_length_c                   15.4117(6)
_cell_measurement_reflns_used    6926
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      3.372
_cell_volume                     1248.56(9)
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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)
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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 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_12      0.0724913
_diffrn_orient_matrix_UB_13      0.0303715
_diffrn_orient_matrix_UB_21      -0.1075414
_diffrn_orient_matrix_UB_22      0.0929805
_diffrn_orient_matrix_UB_23      -0.0750587
_diffrn_orient_matrix_UB_31      -0.1961556
_diffrn_orient_matrix_UB_32      0.0053936
_diffrn_orient_matrix_UB_33      0.0707969
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
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_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0545
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
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_diffrn_reflns_theta_min         7.432
_exptl_absorpt_coefficient_mu    13.134
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.72504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_description       fragment
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.1982
_exptl_crystal_size_mid          0.0398
_exptl_crystal_size_min          0.0396
_refine_diff_density_max         1.196
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.15
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_refine_ls_number_reflns         5093
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+2.2876P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                4530
_reflns_number_total             5093
_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        1248.56(10)
_cod_database_code               7039149