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_7232180
_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 H22 Cl N5 O Ru, 2(F6 P), H2 O, O'
_chemical_formula_sum            'C29 H26 Cl F12 N5 O3 P2 Ru'
_chemical_formula_weight         919.01
_chemical_name_systematic
;
 ? 
;
_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'
_audit_creation_date             2016-07-19
_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                102.237(5)
_cell_angle_beta                 97.412(5)
_cell_angle_gamma                111.015(3)
_cell_formula_units_Z            2
_cell_length_a                   9.010(2)
_cell_length_b                   11.910(3)
_cell_length_c                   18.237(6)
_cell_measurement_reflns_used    399
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.75
_cell_measurement_theta_min      3.70
_cell_volume                     1739.7(8)
_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-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9736
_diffrn_measured_fraction_theta_max 0.9736
_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  0.0973
_diffrn_reflns_av_unetI/netI     0.1502
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19274
_diffrn_reflns_theta_full        27.3631
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.619555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0655 before and 0.0420 after correction.
The Ratio of minimum to maximum transmission is 0.6196.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.7504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             910.8724
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.6854
_refine_diff_density_min         -2.4404
_refine_diff_density_rms         0.3365
_refine_ls_d_res_high            0.7732
_refine_ls_d_res_low             17.3667
_refine_ls_goodness_of_fit_ref   1.0147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7682
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.0143
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0657P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1530
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                4463
_reflns_number_total             7682
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8ra08943d2.cif
_cod_data_source_block           test2
_cod_original_cell_volume        1739.7(9)
_cod_database_code               7232180
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Free rotating group:
 O2(H2a,H2b)
3.b Rotating group:
 O1(H1a,H1b)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C13(H13), C7(H7), C15(H15), C9(H9), C8(H8), C23(H23),
 C17(H17), C22(H22), C19(H19), C18(H18), C1(H1), C4(H4), C2(H2), C3(H3),
 C28(H28), C25(H25), C27(H27), C26(H26)
;
_olex2_submission_special_instructions 'No special instructions were received'