A redox-active porous coordination network film based on a Ru complex as a building block on an ITO electrode.
Shinomiya, Takuya; Ozawa, Hiroaki; Mutoh, Yuichiro; Haga, Masa-Aki; Dalton transactions (Cambridge, England : 2003) 42 (2013) 16166–16175; doi:10.1039/c3dt51484f

data_7023566
_publ_section_title
;
 A redox-active porous coordination network film based on a Ru complex as
 a building block on an ITO electrode.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16166
_journal_page_last               16175
_journal_paper_doi               10.1039/c3dt51484f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C110.8 H86 B2 N16 O0.2 Ru'
_chemical_formula_weight         1767.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.6817(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.542(3)
_cell_length_b                   16.918(3)
_cell_length_c                   32.343(6)
_cell_measurement_reflns_used    18927
_cell_measurement_temperature    123.1500
_cell_measurement_theta_max      27.6061
_cell_measurement_theta_min      3.0746
_cell_volume                     8948(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_sigmaI/netI    0.1218
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            69255
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3674
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
The Platon SQUEEZE procedure was applied to recover 120 electrons per unit cell 
in one void (total volume 837.4 ^A^3); there are 30 electrons per formula unit. 
Solvent water and acetonitrile molecules (22 electrons/acetonitrile, 42 
electrons/Et2O) were present, and the electrons recovered by SQUEEZE have 
been assigned as 1 MeCN and 0.2 Et2O molecules per formula unit. 
These molecules have been included in the formula for the calculation 
of intensive properties.
;
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         20376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+4.0679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                13294
_reflns_number_total             20376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51484f.txt
_cod_data_source_block           '[Ru(py-pbip)2](BPh4)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'C110.80 H86 B2 N16 O0.20 Ru'
_cod_database_code               7023566