Tuning the dual emissions of a monoruthenium complex with a dangling coordination site by solvents, O<sub>2</sub>, and metal ions.
Wu, Si-Hai; Shao, Jiang-Yang; Gong, Zhong-Liang; Chen, Na; Zhong, Yu-Wu; Dalton transactions (Cambridge, England : 2003) 47 (2018) 292–297; doi:10.1039/c7dt04198e

data_7044887
_publ_section_title
;
 Tuning the dual emissions of a monoruthenium complex with a dangling
 coordination site by solvents, O<sub>2</sub>, and metal ions.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              292
_journal_page_last               297
_journal_paper_doi               10.1039/c7dt04198e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C36 H32 N10 Ru, 2(C H2 Cl2), 2(F6 P)'
_chemical_formula_sum            'C38 H36 Cl4 F12 N10 P2 Ru'
_chemical_formula_weight         1165.58
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-08-25 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                76.75(3)
_cell_angle_beta                 85.54(3)
_cell_angle_gamma                75.42(3)
_cell_formula_units_Z            2
_cell_length_a                   12.158(2)
_cell_length_b                   12.408(3)
_cell_length_c                   15.666(3)
_cell_measurement_reflns_used    7252
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4775
_cell_measurement_theta_min      1.3357
_cell_volume                     2225.8(9)
_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, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31494
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.336
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.169
_refine_diff_density_max         2.000
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10153
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0841
_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^)+(0.1197P)^2^+9.1372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2209
_refine_ls_wR_factor_ref         0.2248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9548
_reflns_number_total             10153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04198e2.cif
_cod_data_source_block           mx6008
_cod_depositor_comments          'Adding full bibliography for 7044887.cif.'
_cod_original_cell_volume        2225.7(9)
_cod_database_code               7044887
_shelx_shelxl_version_number     2016/6
_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. Restrained distances
 Cl4A-C38A = Cl3A-C38A = Cl4-C38 = Cl3-C38
 1.77 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl4 \\sim C38 \\sim Cl4A \\sim Cl3A \\sim C38A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Cl4) \\sim Ueq, Uanis(Cl4A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl3A) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(F12) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(P2)
\\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq,
Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(P1) \\sim
Ueq, Uanis(F1) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
4. Others
 Sof(Cl4A)=Sof(Cl3A)=Sof(C38A)=Sof(H38C)=Sof(H38D)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(C38)=Sof(H38A)=Sof(H38B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C38A(H38C,H38D)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C28(H28), C30(H30), C33(H33), C34(H34),
 C35(H35), C36(H36)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C31(H31A,H31B,H31C)
;
_shelx_res_checksum              23684
_olex2_submission_special_instructions 'No special instructions were received'