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_7039150
_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         'C39 H40 Cl N8 O9 P2 Re, C4 H8 O2'
_chemical_formula_sum            'C43 H48 Cl N8 O11 P2 Re'
_chemical_formula_weight         1136.48
_chemical_name_common            Re-L2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-03-14T16:58:47-00:00
_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                90
_cell_angle_beta                 105.124(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6361(8)
_cell_length_b                   37.8192(14)
_cell_length_c                   11.9861(5)
_cell_measurement_reflns_used    5703
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.053
_cell_measurement_theta_min      3.342
_cell_volume                     4654.4(4)
_computing_cell_refinement
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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_data_reduction
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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)
;
_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
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0206176
_diffrn_orient_matrix_UB_12      -0.0177243
_diffrn_orient_matrix_UB_13      -0.0127762
_diffrn_orient_matrix_UB_21      -0.0658749
_diffrn_orient_matrix_UB_22      0.0056097
_diffrn_orient_matrix_UB_23      -0.0141404
_diffrn_orient_matrix_UB_31      0.001641
_diffrn_orient_matrix_UB_32      0.0025263
_diffrn_orient_matrix_UB_33      -0.0582515
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29297
_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         26.372
_diffrn_reflns_theta_min         3.522
_exptl_absorpt_coefficient_mu    2.805
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.5315
_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            yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.1197
_exptl_crystal_size_mid          0.0614
_exptl_crystal_size_min          0.0363
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+5.0930P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                7123
_reflns_number_total             9492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01047d1.cif
_cod_data_source_block           Re-L2
_cod_depositor_comments
'Adding full bibliography for 7039148--7039151.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7039150