Dinuclear ruthenium acetylide complexes with diethynylated anthrahydroquinone and anthraquinone frameworks: a multi-stimuli-responsive organometallic switch.
Oyama, Yousuke; Kawano, Reo; Tanaka, Yuya; Akita, Munetaka; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7432–7441; doi:10.1039/c9dt01255a

data_7049783
_publ_section_title
;
 Dinuclear ruthenium acetylide complexes with diethynylated
 anthrahydroquinone and anthraquinone frameworks: a
 multi-stimuli-responsive organometallic switch.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7432
_journal_page_last               7441
_journal_paper_doi               10.1039/c9dt01255a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C122 H104 Cl2 P8 Ru2, 3(C6 H6)'
_chemical_formula_sum            'C140 H122 Cl2 P8 Ru2'
_chemical_formula_weight         2325.18
_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             2017-12-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-03-20 deposited with the CCDC.    2019-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                100.859(2)
_cell_angle_beta                 90.596(2)
_cell_angle_gamma                103.453(2)
_cell_formula_units_Z            1
_cell_length_a                   13.2691(17)
_cell_length_b                   13.5223(17)
_cell_length_c                   18.225(2)
_cell_measurement_reflns_used    5293
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.28
_cell_volume                     3118.4(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.9802
_diffrn_measured_fraction_theta_max 0.9802
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14717
_diffrn_reflns_theta_full        25.0250
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0562 before and 0.0335 after correction.
The Ratio of minimum to maximum transmission is 0.8672.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.2381
_exptl_crystal_description       plate
_exptl_crystal_F_000             1204.0
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.068
_refine_diff_density_max         1.3801
_refine_diff_density_min         -0.9458
_refine_diff_density_rms         0.1320
_refine_ls_d_res_high            0.8401
_refine_ls_d_res_low             12.8956
_refine_ls_goodness_of_fit_ref   1.0185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    118
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0185
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0768P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                7356
_reflns_number_total             10998
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9dt01255a2.cif
_cod_data_source_block           3Cl
_cod_depositor_comments
'Adding full bibliography for 7049783--7049784.cif.'
_cod_database_code               7049783
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C26(H26a,H26b), C25(H25a,H25b), C52(H52a,H52b), C51(H51a,H51b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C3(H3), C2(H2), C12(H12), C11(H11), C10(H10), C9(H9),
 C8(H8), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C18(H18), C17(H17),
 C16(H16), C15(H15), C14(H14), C32(H32), C31(H31), C30(H30), C29(H29), C28(H28),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C44(H44), C43(H43),
 C42(H42), C41(H41), C40(H40), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C65(H65), C66(H66), C67(H67), C62(H62), C63(H63), C64(H64), C61(H61),
 C56(H56), C57(H57), C70(H70), C68(H68), C69(H69), C59(H59)
;
_olex2_submission_special_instructions 'No special instructions were received'