Uniting Ruthenium(II) and Platinum(II) Polypyridine Centers in Heteropolymetallic Complexes Giving Strong Two-Photon Absorption.
Shi, Pengfei; Coe, Benjamin J.; Sánchez, Sergio; Wang, Daqi; Tian, Yupeng; Nyk, Marcin; Samoc, Marek; Inorganic chemistry 54 (2015) 11450–11456; doi:10.1021/acs.inorgchem.5b02089

data_4346767
_publ_section_title
;
 Uniting Ruthenium(II) and Platinum(II) Polypyridine Centers in
 Heteropolymetallic Complexes Giving Strong Two-Photon Absorption.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11450
_journal_page_last               11456
_journal_paper_doi               10.1021/acs.inorgchem.5b02089
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C40 H30 N8 Ru, 2(F6 P), C3 H6 O, O'
_chemical_formula_sum            'C43 H38 F12 N8 O2 P2 Ru'
_chemical_formula_weight         1089.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-09-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.746(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0601(5)
_cell_length_b                   14.8404(3)
_cell_length_c                   14.3469(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4474.40(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.917
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16780
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.703
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       needle
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.077
_refine_diff_density_min         -1.817
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         8062
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.1286
_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^)+(0.0537P)^2^+121.0635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2971
_refine_ls_wR_factor_ref         0.3113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6160
_reflns_number_total             8062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02089_si_003.cif
_cod_data_source_block           2[PF6]2.Me2CO.H2O
_cod_database_code               4346767
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1AA-F4
 2.1 with sigma of 0.02
 C0AA-C3
 1.5 with sigma of 0.02
 P1-F3 \\sim P1-F0AA \\sim P1-F2AA \\sim P1-F4 \\sim P1-F1 \\sim P1-F1AA
 with sigma of 0.02
3. Restrained planarity
 C3, O2, C0AA, C5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
F7 \\sim F10A \\sim F6A \\sim F5A \\sim F2 \\sim F8: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
F4 \\sim F2AA \\sim F0AA \\sim F3 \\sim F1AA \\sim F1: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
O1: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Rigid body (RIGU) restrains
 F72, F2, P2, F5A, F5, F6, F6A, F7, F8, F10A, F38, F63, F78
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F60, F10, P3, F11, F12, F59, F62
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F1, F0AA, P1, F1AA, F2AA, F3, F4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C0AA, O2, C3, C5
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: F2(0.5) F5A(0.5) F5(0.5) F6(0.5) F6A(0.5) F7(0.5) F8(0.5)
 F10A(0.5) F38(0.5) F63(0.5) F72(0.5) F78(0.5) F0AA(0.5) F1(0.5) F1AA(0.5)
 F2AA(0.5) F3(0.5) F4(0.5) P1(0.5) F10(0.5) F11(0.5) F12(0.5) F59(0.5) F60(0.5)
 F62(0.5) P3(0.5) O1(0.5) O3(0.5)
7.a Me refined with riding coordinates:
 C0AA(H0AA,H0AB,H0AC), C5(H5A,H5B,H5C)
7.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C19(H19), C21(H21), C22(H22), C23(H23), C25(H25),
 C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37),
  C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C58(H58), C61(H61), C68(H68)
;
_shelx_res_checksum              44247
_shelx_hkl_checksum              6327
_olex2_submission_special_instructions 'No special instructions were received'