Ruthenium catalysts for water oxidation involving tetradentate polypyridine-type ligands.
Tong, Lianpeng; Zong, Ruifa; Zhou, Rongwei; Kaveevivitchai, Nattawut; Zhang, Gang; Thummel, Randolph P.; Faraday discussions 185 (2015) 87–104; doi:10.1039/c5fd00051c

data_1520499
_publ_section_title
;
 Ruthenium catalysts for water oxidation involving tetradentate
 polypyridine-type ligands.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              87
_journal_page_last               104
_journal_paper_doi               10.1039/c5fd00051c
_journal_volume                  185
_journal_year                    2015
_chemical_formula_moiety
'C34 H28 N6 Ru 2+, 2 Cl -, 3.35 (C H4 O), 0.53 (H2 O)'
_chemical_formula_sum            'C37.35 H42.46 Cl2 N6 O3.88 Ru'
_chemical_formula_weight         809.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-05 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                80.434(2)
_cell_angle_beta                 82.981(2)
_cell_angle_gamma                86.221(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4996(4)
_cell_length_b                   13.3012(5)
_cell_length_c                   13.4802(6)
_cell_measurement_reflns_used    8189
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.49
_cell_measurement_theta_min      3.35
_cell_volume                     1840.52(13)
_computing_cell_refinement       'SAINT v7.60A (Bruker-Nonius, 2013)'
_computing_data_collection       'APEX2 v2013.4-1 (Bruker-Nonius, 2013)'
_computing_data_reduction        'SAINT v7.60A (Bruker-Nonius, 2013)'
_computing_structure_refinement  'SHELXL v6.12 (G.M. Sheldrick, 2001)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 2001)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker DUO APEX II CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Incoatec 30 Watt Cu microsource'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8829
_diffrn_reflns_theta_full        66.49
_diffrn_reflns_theta_max         66.49
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    5.171
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5800
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SAINT v7.60A'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             835
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.00035(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+4.1142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                5609
_reflns_number_total             6223
_reflns_threshold_expression     >3.99sigma(I)
_cod_data_source_file            c5fd00051c2.cif
_cod_data_source_block           k1415
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520499.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520499