Photoisomerization and thermal isomerization of ruthenium aqua complexes with chloro-substituted asymmetric bidentate ligands
Hirahara, Masanari; Goto, Hiroki; Yamamoto, Rei; Yagi, Masayuki; Umemura, Yasushi; RSC Advances 9 (2019) 2002–; doi:10.1039/C8RA08943D

data_7232181
_publ_section_title
;
 Photoisomerization and thermal isomerization of ruthenium aqua complexes
 with chloro-substituted asymmetric bidentate ligands
;
_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              2002
_journal_paper_doi               10.1039/C8RA08943D
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C29 H20 Cl2 N5 Ru, B F4'
_chemical_formula_sum            'C29 H20 B Cl2 F4 N5 Ru'
_chemical_formula_weight         697.30
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     heavy
_audit_creation_date             2016-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-04-27 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                81.760(2)
_cell_angle_beta                 89.511(2)
_cell_angle_gamma                77.947(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7286(12)
_cell_length_b                   12.0747(18)
_cell_length_c                   14.592(2)
_cell_measurement_reflns_used    187
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      4.45
_cell_volume                     1317.6(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9829
_diffrn_measured_fraction_theta_max 0.9829
_diffrn_measurement_device_type
'Bruker SMART APEX CCD-detector diffractometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12164
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, G. M., 1996)'
_exptl_crystal_colour            'lusterous dark black'
_exptl_crystal_colour_lustre     lusterous
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.7574
_exptl_crystal_description       block
_exptl_crystal_F_000             694.4153
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.6634
_refine_diff_density_min         -0.9958
_refine_diff_density_rms         0.1367
_refine_ls_d_res_high            0.8286
_refine_ls_d_res_low             14.4379
_refine_ls_goodness_of_fit_ref   1.0393
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0393
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0055P)^2^+3.4199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0728
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3886
_reflns_number_total             4768
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8ra08943d2.cif
_cod_data_source_block           test1
_cod_original_cell_volume        1317.7(4)
_cod_database_code               7232181
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C8(H8), C28(H28), C27(H27),
 C26(H26), C25(H25), C7(H7), C17(H17), C19(H19), C16(H16), C22(H22), C14(H14),
 C13(H13), C12(H12), C23(H23)
;
_olex2_submission_special_instructions 'No special instructions were received'