Effect of Substituents on the Water Oxidation Activity of [Ru(II)(terpy)(phen)Cl](+) Procatalysts.
Wanniarachchi, Dakshika C.; Heeg, Mary Jane; Verani, Cláudio N; Inorganic chemistry 53 (2014) 3311–; doi:10.1021/ic402118u

data_4337857
_publ_section_title
;
 Effect of Substituents on the Water Oxidation Activity of
 [Ru(II)(terpy)(phen)Cl](+) Procatalysts.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3311
_journal_paper_doi               10.1021/ic402118u
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C36 H29 Cl N5 Ru S, 3(C2 H3 N), F6 P'
_chemical_formula_sum            'C42 H38 Cl F6 N8 P Ru S'
_chemical_formula_weight         968.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2013-08-19
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_audit_update_record
;
2013-05-30 # Formatted by publCIF
;
_cell_angle_alpha                103.240(4)
_cell_angle_beta                 105.443(4)
_cell_angle_gamma                91.864(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8581(7)
_cell_length_b                   15.4618(11)
_cell_length_c                   16.0397(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2051.0(3)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1361
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9818
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.36
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.9702
_exptl_absorpt_correction_T_min  0.8580
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.357
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9818
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1837
_refine_ls_R_factor_gt           0.1212
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1401P)^2^+24.1025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3099
_refine_ls_wR_factor_ref         0.3483
_reflns_number_gt                5788
_reflns_number_total             9818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402118u_si_002.cif
_cod_data_source_block           yann
_cod_depositor_comments
'Adding full bibliography for 4337856--4337857.cif.'
_cod_database_code               4337857
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.046) H2(0.049) H3(0.05) H4(0.046) H7(0.041) H9(0.046)
 H12(0.045) H13(0.048) H14(0.044) H15(0.042) H17(0.054) H18(0.052) H20(0.046)
 H21(0.05) H22A(0.055) H22B(0.055) H22C(0.055) H23(0.053) H24(0.058) H25(0.049)
 H30(0.043) H31(0.05) H32(0.045) H35A(0.059) H35B(0.059) H35C(0.059)
 H36A(0.062) H36B(0.062) H36C(0.062) H38A(0.064) H38B(0.064) H38C(0.064)
 H40A(0.096) H40B(0.096) H40C(0.096) H42A(0.063) H42B(0.063) H42C(0.063)
 Fixed X: H1(0.4192) H2(0.6935) H3(0.8176) H4(0.6704) H7(0.5044) H9(0.0469)
 H12(-0.2038) H13(-0.4461) H14(-0.4508) H15(-0.2139) H17(0.5529) H18(0.6043)
 H20(0.1661) H21(0.1146) H22A(0.6866) H22B(0.6353) H22C(0.6226) H23(0.2305)
 H24(0.2594) H25(0.229) H30(-0.022) H31(-0.0554) H32(0.0216) H35A(0.1578)
 H35B(0.2778) H35C(0.0952) H36A(0.1176) H36B(-0.0443) H36C(0.1176) H38A(0.861)
 H38B(0.681) H38C(0.7338) H40A(0.5068) H40B(0.3764) H40C(0.5505) H42A(0.0773)
 H42B(0.1717) H42C(0.1364)
 Fixed Y: H1(-0.0185) H2(0.0071) H3(0.1506) H4(0.2669) H7(0.3711) H9(0.4013)
 H12(0.3288) H13(0.2399) H14(0.0863) H15(0.0253) H17(0.4836) H18(0.6291)
 H20(0.6831) H21(0.5399) H22A(0.7808) H22B(0.8446) H22C(0.7388) H23(0.1806)
 H24(0.1293) H25(-0.0239) H30(-0.2857) H31(-0.2135) H32(-0.0611) H35A(-0.2596)
 H35B(-0.1731) H35C(-0.1722) H36A(-0.3341) H36B(-0.3348) H36C(-0.3395)
 H38A(0.5139) H38B(0.4784) H38C(0.5151) H40A(0.2907) H40B(0.3091) H40C(0.2928)
 H42A(0.3465) H42B(0.4228) H42C(0.3239)
 Fixed Z: H1(0.3859) H2(0.4515) H3(0.4787) H4(0.4509) H7(0.4109) H9(0.3006)
 H12(0.2616) H13(0.2046) H14(0.1922) H15(0.2413) H17(0.3505) H18(0.3399)
 H20(0.3449) H21(0.3604) H22A(0.3668) H22B(0.3006) H22C(0.2615) H23(0.1801)
 H24(0.0396) H25(-0.0275) H30(0.2) H31(0.3351) H32(0.395) H35A(-0.0644) H35B(-
 0.0455) H35C(-0.0941) H36A(0.0079) H36B(0.0343) H36C(0.1064) H38A(0.8827)
 H38B(0.8312) H38C(0.9374) H40A(1.0084) H40B(0.9255) H40C(0.9183) H42A(0.582)
 H42B(0.5577) H42C(0.4941)
;