Water-soluble alkylated bis{4'-(4-pyridyl)-2,2':6',2''-terpyridine}ruthenium(ii) complexes for use as photosensitizers in water oxidation: a complementary experimental and TD-DFT investigation.
Constable, Edwin C.; Devereux, Michael; Dunphy, Emma L.; Housecroft, Catherine E.; Rudd, Jennifer A.; Zampese, Jennifer A.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5505–5515; doi:10.1039/c0dt01714k

data_7015551
_publ_section_title
;
 Water-soluble alkylated
 bis{4'-(4-pyridyl)-2,2':6',2''-terpyridine}ruthenium(ii) complexes for
 use as photosensitizers in water oxidation: a complementary
 experimental and TD-DFT investigation.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5505
_journal_page_last               5515
_journal_paper_doi               10.1039/c0dt01714k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C44 H38 N8 Ru, 4(F6 P), H2 O'
_chemical_formula_sum            'C44 H40 F24 N8 O P4 Ru'
_chemical_formula_weight         1377.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.322(4)
_cell_length_b                   8.8509(18)
_cell_length_c                   31.688(6)
_cell_measurement_reflns_used    4974
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      48.19
_cell_measurement_theta_min      5.45
_cell_volume                     5117.9(18)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1627
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            84418
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_correction_T_min  0.8266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         11159
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+9.9214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                8456
_reflns_number_total             11159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01714k.txt
_cod_data_source_block           jap32
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7015551