Assembling model tris(bipyridine)ruthenium(ii) photosensitizers into ordered monolayers in the presence of the polyoxometallate anion [Co4(H2O)2(α-PW9O34)2]10−
Murray, Niamh S.; Rudd, Jennifer A.; Chamayou, Anne-Christine; Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Zampese, Jennifer A.; RSC Adv. 4 (2014) 11766–; doi:10.1039/C4RA00085D

data_7235438
_publ_section_title
;
 Assembling model tris(bipyridine)ruthenium(ii) photosensitizers into
 ordered monolayers in the presence of the polyoxometallate anion
 [Co4(H2O)2(\a-PW9O34)2]10&#x2212;
;
_journal_issue                   23
_journal_name_full               'RSC Adv.'
_journal_page_first              11766
_journal_paper_doi               10.1039/C4RA00085D
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C48 H80 N2 O4'
_chemical_formula_sum            'C48 H80 N2 O4'
_chemical_formula_weight         749.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                85.669(15)
_cell_angle_beta                 89.406(16)
_cell_angle_gamma                76.688(15)
_cell_formula_units_Z            1
_cell_length_a                   5.3390(11)
_cell_length_b                   7.4715(16)
_cell_length_c                   28.443(6)
_cell_measurement_reflns_used    1829
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.40
_cell_measurement_theta_min      3.12
_cell_volume                     1100.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.1704
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            11259
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.429
_diffrn_reflns_theta_min         3.116
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   scale
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       plate
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.1326P)^2^+0.2071P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2239
_refine_ls_wR_factor_ref         0.2562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2223
_reflns_number_total             3750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra00085d2.cif
_cod_data_source_block           jar127
_cod_database_code               7235438
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2013-2
_shelx_res_checksum              55778
_shelx_hkl_checksum              73790