Cyclometalated Ru(II) complexes with tunable redox and optical properties for dye-sensitized solar cells.
Lavrova, Maria A.; Mishurinskiy, Sergey A.; Smirnov, Daniil E.; Kalle, Paulina; Krivogina, Ekaterina V.; Kozyukhin, Sergey A.; Emets, Viktor V.; Mariasina, Sofia S.; Dolzhenko, Vladimir D.; Bezzubov, Stanislav I.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16935–16945; doi:10.1039/d0dt03564e

data_7705876
_publ_section_title
;
 Cyclometalated Ru(II) complexes with tunable redox and optical properties
 for dye-sensitized solar cells.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16935
_journal_page_last               16945
_journal_paper_doi               10.1039/d0dt03564e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C49 H42 N7 O8 Ru, C H2 Cl2, F6 P'
_chemical_formula_sum            'C50 H44 Cl2 F6 N7 O8 P Ru'
_chemical_formula_weight         1187.86
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-03
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-03-03 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                77.5950(10)
_cell_angle_beta                 84.1060(10)
_cell_angle_gamma                77.8560(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3865(4)
_cell_length_b                   14.9295(5)
_cell_length_c                   18.3394(6)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.19
_cell_volume                     2971.28(17)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36788
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.689
_diffrn_reflns_theta_min         1.833
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0594 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.8057.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, heptane'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.873
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         18004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0732P)^2^+2.3612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13814
_reflns_number_total             18004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03564e2.cif
_cod_data_source_block           sm16
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7705876
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.915
_shelx_estimated_absorpt_t_min   0.865
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_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.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C27(H27), C22(H22), C41(H41), C2(H2), C44(H44), C23(H23), C30(H30),
 C49(H49), C36(H36), C6(H6), C34(H34), C35(H35), C37(H37), C48(H48), C11(H11),
 C17(H17), C20(H20), C12(H12), C18(H18), C14(H14), C19(H19), C15(H15), C13(H13)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C33(H33A,H33B,H33C), C26(H26A,H26B,H26C), C5(H5A,H5B,H5C),
 C40(H40A,H40B,H40C), C47(H47A,H47B,H47C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              82739
_shelx_fab_checksum              41474
_olex2_submission_special_instructions 'No special instructions were received'