Tuning the structure and photoinduced linkage isomerism of tetrapyridine nitrosyl ruthenium(ii) complexes by changing the trans-to-NO coordinated ligand
Vorobyev, Vasily; Mikhailov, Artem A.; Komarov, Vladislav Yu.; Makhinya, Alexander N.; Kostin, Gennadiy A.; New Journal of Chemistry 44 (2020) 4762–4771; doi:10.1039/C9NJ05862A

data_7059311
_publ_section_title
;
 Tuning the structure and photoinduced linkage isomerism of tetrapyridine
 nitrosyl ruthenium(ii) complexes by changing the trans-to-NO coordinated
 ligand
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4762
_journal_page_last               4771
_journal_paper_doi               10.1039/C9NJ05862A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         '(C20 H21 N5 O2 Ru 2+), 2(Cl O4 1-), (H2 O)'
_chemical_formula_sum            'C20 H23 Cl2 N5 O11 Ru'
_chemical_formula_weight         681.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 121.5710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   26.4019(10)
_cell_length_b                   15.6825(6)
_cell_length_c                   22.9171(13)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.80
_cell_volume                     8084.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22640
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         1.583
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0434 before and 0.0360 after correction. The Ratio of minimum to maximum transmission is 0.8736. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            'yellowish orange'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       plate
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         10402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0332P)^2^+8.4511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8810
_reflns_number_total             10402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05862a3.cif
_cod_data_source_block           am5162_150k
_cod_depositor_comments
;Adding full bibliography for 7059311.cif.

 Adding full bibliography for 7059311.cif.
;
_cod_database_code               7059311
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.891
_shelx_estimated_absorpt_t_min   0.798
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(Cl4)=Sof(O41)=Sof(O42)=Sof(O43)=Sof(O44)=1-FVAR(1)
 Sof(Cl3)=Sof(O31)=Sof(O32)=Sof(O33)=Sof(O34)=FVAR(1)
 Fixed Sof: O2W(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C111(H111), C112(H112), C113(H113), C114(H114), C115(H115), C121(H121),
 C122(H122), C123(H123), C124(H124), C125(H125), C211(H211), C212(H212),
 C213(H213), C214(H214), C215(H215), C221(H221), C222(H222), C223(H223),
 C224(H224), C225(H225), C231(H231), C232(H232), C233(H233), C234(H234),
 C235(H235), C241(H241), C242(H242), C243(H243), C244(H244), C245(H245)
;
_shelx_res_checksum              43233
_shelx_hkl_checksum              48786
_olex2_submission_special_instructions 'No special instructions were received'