Synthesis and characterization of an immobilizable photochemical molecular device for H2-generation.
Braumüller, Markus; Schulz, Martin; Sorsche, Dieter; Pfeffer, Michael; Schaub, Markus; Popp, Jürgen; Park, Byung-Wook; Hagfeldt, Anders; Dietzek, Benjamin; Rau, Sven; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5577–5586; doi:10.1039/c4dt03730h

data_7033981
_publ_section_title
;
 Synthesis and characterization of an immobilizable photochemical
 molecular device for H2-generation.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5577
_journal_page_last               5586
_journal_paper_doi               10.1039/c4dt03730h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C56 H78 N6 O6 P2 Ru, 2(F6P), 1,5(C4 H10 O)'
_chemical_formula_sum            'C62 H93 F12 N6 O7.5 P4 Ru'
_chemical_formula_weight         1495.37
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-11-12T18:18:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-01-28 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.496(3)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
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        CrysAlisPro, Agilent Technologies,
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        (compiled Jan 23 2012,18:06:46)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
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_diffrn_measured_fraction_theta_full 0.995
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_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0074774
_diffrn_orient_matrix_UB_12      0.0195529
_diffrn_orient_matrix_UB_13      0.0552391
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_diffrn_orient_matrix_UB_22      0.1201013
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_diffrn_orient_matrix_UB_32      0.0061233
_diffrn_orient_matrix_UB_33      -0.0210798
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.1106
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_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.818
_diffrn_reflns_theta_min         7.517
_exptl_absorpt_coefficient_mu    3.144
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.277
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_platon_squeeze_details
;
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         14953
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1040P)^2^+7.4121P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                11625
_reflns_number_total             14953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03730h2.cif
_cod_data_source_block           shelx_x
_cod_depositor_comments
'Adding full bibliography for 7033980--7033981.cif.'
_cod_original_cell_volume        15167.9(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C62 H93 F12 N6 O7.50 P4 Ru'
_cod_database_code               7033981