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_4337856
_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         'C38 H33 Cl N5 Ru S, 2(C2 H3 N), F5.6 P'
_chemical_formula_sum            'C42 H39 Cl F6 N7 P Ru S'
_chemical_formula_weight         955.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_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                90.00
_cell_angle_beta                 93.825(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7842(8)
_cell_length_b                   13.1866(7)
_cell_length_c                   19.5857(10)
_cell_measurement_temperature    100(2)
_cell_volume                     4067.5(4)
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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     0.0316
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10161
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.29
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.9471
_exptl_absorpt_correction_T_min  0.8146
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.837
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         10161
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0522P)^2^+5.7788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                8733
_reflns_number_total             10161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402118u_si_003.cif
_cod_data_source_block           zdak
_cod_depositor_comments
'Adding full bibliography for 4337856--4337857.cif.'
_cod_database_code               4337856
_olex2_refinement_description
;
1. Others
 Fixed Sof: F5(0.8) F6(0.8)
 Fixed U11: C1A(0.071189) C41(0.033102) P1(0.026067) F1(0.040728) F2(0.063638)
 F5(0.039663) F6(0.046261) F3(0.100723) F4(0.101941) N1A(0.050045)
 Fixed U12: C1A(-0.013296) C41(-0.000201) P1(0.002205) F1(0.004611) F2(-
 0.000334) F5(-0.022983) F6(-0.030934) F3(0.027996) F4(0.040157) N1A(0)
 Fixed U13: C1A(-0.008087) C41(0.00668) P1(-0.000268) F1(-0.005213)
 F2(0.003673) F5(0.02472) F6(0.035209) F3(-0.04116) F4(-0.035347) N1A(-0.000336)
 Fixed U22: C1A(0.056) C41(0.029) P1(0.023) F1(0.028) F2(0.025) F5(0.056)
 F6(0.054) F3(0.054) F4(0.053) N1A(0.05)
 Fixed U23: C1A(0.004) C41(0.003) P1(-0.003) F1(-0.009) F2(-0.01) F5(-0.031)
 F6(-0.032) F3(-0.014) F4(-0.016) N1A(0)
 Fixed U33: C1A(0.046) C41(0.035) P1(0.019) F1(0.033) F2(0.035) F5(0.05)
 F6(0.058) F3(0.046) F4(0.049) N1A(0.05)
 Fixed Uiso: H1(0.029) H8(0.034) H9(0.035) H12(0.027) H13A(0.043) H13B(0.043)
 H13C(0.043) H14A(0.048) H14B(0.048) H14C(0.048) H15A(0.042) H15B(0.042)
 H15C(0.042) H16A(0.038) H16B(0.038) H16C(0.038) H17(0.027) H18(0.03) H19(0.03)
 H20(0.026) H23(0.024) H25(0.023) H28(0.028) H29(0.032) H30(0.032) H31(0.028)
 H33(0.029) H34(0.031) H36(0.028) H37(0.026) H38A(0.04) H38B(0.04) H38C(0.04)
 H40A(0.051) H40B(0.051) H40C(0.051) C1A(0.058) H1AA(0.069) H1AB(0.069)
 H1AC(0.069) C41(0.032) P1(0.023) F1(0.034) F2(0.041) F5(0.048) F6(0.053)
 F3(0.067) F4(0.068) N1A(0.05)
 Fixed X: H1(0.2299) H8(0.2233) H9(0.1518) H12(0.4255) H13A(0.152)
 H13B(0.1458) H13C(0.0693) H14A(0.0517) H14B(0.0928) H14C(0.1358) H15A(0.3972)
 H15B(0.3116) H15C(0.3069) H16A(0.4161) H16B(0.4776) H16C(0.4927) H17(0.1958)
 H18(0.0721) H19(0.0279) H20(0.1156) H23(0.2149) H25(0.4357) H28(0.5349)
 H29(0.6286) H30(0.6033) H31(0.489) H33(0.2499) H34(0.2463) H36(0.3899)
 H37(0.3974) H38A(0.1996) H38B(0.2522) H38C(0.2876) H40A(-0.0545) H40B(0.0354)
 H40C(-0.0369) C1A(-0.0062) H1AA(0.0338) H1AB(-0.0379) H1AC(-0.0459)
 C41(0.0401) P1(0.1759) F1(0.1791) F2(0.1734) F5(0.257) F6(0.0954) F3(0.1175)
 F4(0.2381) N1A(0.0758)
 Fixed Y: H1(0.6998) H8(0.7846) H9(0.8689) H12(0.4728) H13A(0.9279)
 H13B(0.8202) H13C(0.8589) H14A(0.9296) H14B(0.9432) H14C(0.9963) H15A(0.6626)
 H15B(0.7259) H15C(0.608) H16A(0.4696) H16B(0.4431) H16C(0.5442) H17(0.4408)
 H18(0.3502) H19(0.3256) H20(0.3808) H23(0.43) H25(0.5871) H28(0.6768)
 H29(0.7667) H30(0.7709) H31(0.6828) H33(0.3592) H34(0.3255) H36(0.5754)
 H37(0.6052) H38A(0.3223) H38B(0.2997) H38C(0.2618) H40A(0.1538) H40B(0.1408)
 H40C(0.0612) C1A(0.8874) H1AA(0.8832) H1AB(0.9513) H1AC(0.8303) C41(0.8838)
 P1(0.3741) F1(0.4824) F2(0.2647) F5(0.4026) F6(0.3467) F3(0.4178) F4(0.3326)
 N1A(0.8805)
 Fixed Z: H1(0.4233) H8(0.0802) H9(0.1594) H12(0.2102) H13A(0.4284)
 H13B(0.4654) H13C(0.4143) H14A(0.3058) H14B(0.2339) H14C(0.301) H15A(0.0109)
 H15B(0.0175) H15C(-0.0018) H16A(0.0415) H16B(0.1073) H16C(0.0647) H17(0.2464)
 H18(0.2612) H19(0.372) H20(0.4657) H23(0.5511) H25(0.5839) H28(0.5286)
 H29(0.463) H30(0.3434) H31(0.2926) H33(0.6463) H34(0.7626) H36(0.8046)
 H37(0.6885) H38A(0.8692) H38B(0.9402) H38C(0.8698) H40A(0.4231) H40B(0.4273)
 H40C(0.4186) C1A(0.8945) H1AA(0.8584) H1AB(0.8899) H1AC(0.8902) C41(0.9607)
 P1(0.088) F1(0.1246) F2(0.0516) F5(0.0473) F6(0.1294) F3(0.0264) F4(0.1487)
 N1A(1.0144)
;