Cyclometalated ruthenium(ii) complexes with bis(benzimidazolyl)benzene for dye-sensitized solar cells
Shao, Jiang-Yang; Fu, Nianqing; Yang, Wen-Wen; Zhang, Chun-Yu; Zhong, Yu-Wu; Lin, Yuan; Yao, Jiannian; RSC Advances 5 (2015) 90001–; doi:10.1039/C5RA20294A

data_7236019
_publ_section_title
;
 Cyclometalated ruthenium(ii) complexes with bis(benzimidazolyl)benzene
 for dye-sensitized solar cells
;
_journal_issue                   109
_journal_name_full               'RSC Advances'
_journal_page_first              90001
_journal_paper_doi               10.1039/C5RA20294A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C43 H34 N7 O6 Ru, 1(F6 P), 3.5(C H2 Cl2)'
_chemical_formula_sum            'C46.5 H41 Cl7 F6 N7 O6 P Ru'
_chemical_formula_weight         1288.05
_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_block_doi                 10.5517/cc1jygrp
_audit_creation_date             2015-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-10-13 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                105.644(2)
_cell_angle_beta                 94.048(2)
_cell_angle_gamma                115.759(2)
_cell_formula_units_Z            2
_cell_length_a                   12.163(3)
_cell_length_b                   13.716(3)
_cell_length_c                   18.215(4)
_cell_measurement_reflns_used    9376
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4838
_cell_measurement_theta_min      1.1892
_cell_volume                     2572.9(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution
;
'SHELXT (Sheldrick, 2014)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 7.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 40.0203
	          2theta: -20.2271
scan:
	Number of images: 344
	           Slice: -110.0000 - 62.0000
	     Image width: 0.5000
	        Exp time: 7.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 40.0203
	          2theta: -20.2271
scan:
	Number of images: 286
	           Slice: -80.0000 - 63.0000
	     Image width: 0.5000
	        Exp time: 7.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 40.0203
	          2theta: -20.2271
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0109
_diffrn_orient_matrix_UB_12      0.0845
_diffrn_orient_matrix_UB_13      0.0384
_diffrn_orient_matrix_UB_21      0.0030
_diffrn_orient_matrix_UB_22      0.0056
_diffrn_orient_matrix_UB_23      0.0857
_diffrn_orient_matrix_UB_31      0.0556
_diffrn_orient_matrix_UB_32      -0.0013
_diffrn_orient_matrix_UB_33      0.0177
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31792
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         1.749
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            blacks
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       plate
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.454
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         11765
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+6.0510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10980
_reflns_number_total             11765
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra20294a2.cif
_cod_data_source_block           mx4120
_cod_original_cell_volume        2572.8(9)
_cod_original_formula_sum        'C46.50 H41 Cl7 F6 N7 O6 P Ru'
_cod_database_code               7236019
_diffrn_number_total             11769
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
P2 \\sim F7 \\sim F8 \\sim F9 \\sim F10 \\sim F11 \\sim F12 \\sim Cl5 \\sim Cl6
\\sim C46 \\sim P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim
Cl7 \\sim Cl8 \\sim C47: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(P1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(P2) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq,
Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(Cl6)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(Cl7) \\sim Ueq, Uanis(Cl8) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(Cl5)=Sof(Cl6)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=1-FVAR(1)
 Sof(P2)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(Cl7)=Sof(Cl8)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=FVAR(1)
 Fixed Sof: Cl9(0.5) Cl10(0.5) C48(0.5) H48A(0.5) H48B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C45(H45A,H45B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C9(H9), C11(H11), C16(H16), C18(H18), C19(H19),
 C23(H23), C24(H24), C25(H25), C26(H26), C31(H31), C32(H32), C33(H33), C39(H39),
  C40(H40), C41(H41), C42(H42)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C28(H28A,H28B,
 H28C), C37(H37A,H37B,H37C)
;
_shelx_res_checksum              10645
_shelx_hkl_checksum              14303
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'