Multifunctional switching properties of "wire-like" dinuclear ruthenium bis-alkynyl spiropyran complexes.
Jago, David; Langley, Amelia R.; Eaves, Samantha G.; Walkey, Mark C.; Pulbrook, Thea; Moggach, Stephen A.; Piggott, Matthew J.; Low, Paul J.; Koutsantonis, George A.; Dalton transactions (Cambridge, England : 2003) 52 (2022) 185–200; doi:10.1039/d2dt03045d

data_7711867
_publ_section_title
;
 Multifunctional switching properties of "wire-like" dinuclear ruthenium
 bis-alkynyl spiropyran complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              185
_journal_page_last               200
_journal_paper_doi               10.1039/d2dt03045d
_journal_volume                  52
_journal_year                    2022
_chemical_formula_moiety         'C143 H123 N O P8 Ru2, C H2 Cl2'
_chemical_formula_sum            'C147 H131 Cl8 N O P8 Ru2'
_chemical_formula_weight         2661.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-10-26
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-26 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                85.315(3)
_cell_angle_beta                 88.454(3)
_cell_angle_gamma                73.248(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8197(3)
_cell_length_b                   12.7046(4)
_cell_length_c                   54.4568(17)
_cell_measurement_reflns_used    8514
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.4530
_cell_measurement_theta_min      3.2490
_cell_volume                     6483.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -118.00 -93.00   0.50   17.00    --  -46.23-130.00  -2.00   50
  2  \w   -118.00 -65.00   0.50   17.00    --  -46.23-139.00-176.00  106
  3  \w    -98.00 -60.00   0.50   17.00    --  -46.23 139.00-116.00   76
  4  \w    -80.00 -55.00   0.50   17.00    --  -46.23 130.00  69.00   50
  5  \w     49.00  96.00   0.50   17.00    --   46.23-130.00  -2.00   94
  6  \w     67.00  92.00   0.50   17.00    --   46.23 139.00-116.00   50
  7  \w     71.00 117.00   0.50   17.00    --   46.23 130.00  69.00   92
  8  \w     43.00  68.00   0.50   17.00    --   46.23-139.00-176.00   50
  9  \w   -121.00 -78.00   0.50   50.00    -- -102.37 139.00-116.00   86
 10  \w   -123.00 -85.00   0.50   50.00    -- -102.37-130.00  -2.00   76
 11  \w    -72.00 -31.00   0.50   50.00    -- -102.37 139.00-116.00   82
 12  \w   -114.00 -31.00   0.50   50.00    -- -102.37 130.00  69.00  166
 13  \w   -143.00-118.00   0.50   50.00    -- -102.37-139.00-176.00   50
 14  \w     73.00 112.00   0.50   50.00    --  102.37-130.00  -2.00   78
 15  \w     82.00 120.00   0.50   50.00    --  102.37-139.00-176.00   76
 16  \w     92.00 138.00   0.50   50.00    --  102.37 130.00  69.00   92
 17  \w   -116.00 -91.00   0.50   17.00    --  -46.23 -37.00-150.00   50
 18  \w    -84.00 -35.00   0.50   17.00    --  -46.23 -37.00-150.00   98
 19  \w     25.00 113.00   0.50   17.00    --   46.23  77.00  60.00  176
 20  \w    -27.00  38.00   0.50   17.00    --   46.23 -37.00 150.00  130
 21  \w    -25.00  24.00   0.50   17.00    --   46.23 -19.00 -90.00   98
 22  \w    -27.00  23.00   0.50   17.00    --   46.23 -19.00-180.00  100
 23  \w    -73.00 -48.00   0.50   50.00    -- -102.37  61.00 -60.00   50
 24  \w    -72.00 -30.00   0.50   50.00    -- -102.37  61.00 120.00   84
 25  \w    -69.00 -43.00   0.50   50.00    -- -102.37  61.00  30.00   52
 26  \w   -177.00-126.00   0.50   50.00    -- -102.37 -30.00-180.00  102
 27  \w    -72.00 -30.00   0.50   50.00    -- -102.37  61.00 -30.00   84
 28  \w    -64.00 -33.00   0.50   50.00    -- -102.37  61.00  60.00   62
 29  \w   -126.00 -87.00   0.50   50.00    -- -102.37 -61.00 -90.00   78
 30  \w   -174.00 -91.00   0.50   50.00    -- -102.37 -45.00  60.00  166
 31  \w   -108.00 -60.00   0.50   50.00    -- -102.37 110.00 164.49   96
 32  \w    -70.00 -40.00   0.50   50.00    -- -102.37  61.00  90.00   60
 33  \w     31.00  75.00   0.50   50.00    --  102.37-125.00  60.00   88
 34  \w     36.00  61.00   0.50   50.00    --  102.37 -61.00  30.00   50
 35  \w     73.00  99.00   0.50   50.00    --  102.37 -94.00  30.00   52
 36  \w     33.00  63.00   0.50   50.00    --  102.37 -61.00-120.00   60
 37  \w     33.00  60.00   0.50   50.00    --  102.37 -77.00 150.00   54
 38  \w     90.00 145.00   0.50   50.00    --  102.37  30.00-180.00  110
 39  \w     49.00 106.00   0.50   50.00    --  102.37 -98.00  -3.42  114
 40  \w     80.00 175.00   0.50   50.00    --  102.37  77.00 -30.00  190
 41  \w     90.00 173.00   0.50   50.00    --  102.37  45.00-120.00  166
 42  \w     78.00 104.00   0.50   50.00    --  102.37 -95.00 164.57   52
 43  \w     73.00 104.00   0.50   50.00    --  102.37 -94.00-150.00   62
 44  \w     32.00  67.00   0.50   50.00    --  102.37 -94.00-150.00   70
 45  \w     35.00  62.00   0.50   50.00    --  102.37 -95.00 164.57   54
 46  \w     38.00  63.00   0.50   50.00    --  102.37 -61.00-150.00   50
 47  \w     79.00 119.00   0.50   50.00    --  102.37 139.00-116.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            41885
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.651
_diffrn_reflns_theta_max         66.651
_diffrn_reflns_theta_min         2.442
_exptl_absorpt_coefficient_mu    4.742
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.054
_refine_diff_density_max         3.125
_refine_diff_density_min         -2.306
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         41885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1981
_refine_ls_R_factor_gt           0.1744
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+171.3165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3748
_refine_ls_wR_factor_ref         0.3894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33140
_reflns_number_total             41885
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 179.9873\% 
around [0.93 0.35 0.14] (reciprocal) or [1.00 0.00 0.00] (direct)
;
_cod_data_source_file            d2dt03045d2.cif
_cod_data_source_block           sp-13
_cod_depositor_comments
'Adding full bibliography for 7711866--7711867.cif.'
_cod_database_code               7711867
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.4971(16)
 0.5029(16)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C00Q) = Uanis(C01R) = Uanis(C01N) = Uanis(C04K) = Uanis(C04A) =
Uanis(C03B) = Uanis(C034) = Uanis(C029)
Uanis(C00U) = Uanis(C00Y) = Uanis(P00B) = Uanis(P008) = Uanis(P004) =
Uanis(P003) = Uanis(C038) = Uanis(C02H) = Uanis(C02Z) = Uanis(C01F) =
Uanis(C027) = Uanis(C01O) = Uanis(C030) = Uanis(C03H) = Uanis(C010) =
Uanis(C01J) = Uanis(C02P) = Uanis(C020) = Uanis(C02S) = Uanis(C037) =
Uanis(C013) = Uanis(C03Q) = Uanis(C047) = Uanis(C01V) = Uanis(C03T) =
Uanis(C03Z) = Uanis(C044) = Uanis(C02U) = Uanis(C052) = Uanis(C02F) =
Uanis(C02V) = Uanis(C03K) = Uanis(C04R) = Uanis(C02O) = Uanis(C039) =
Uanis(C00S) = Uanis(C00W) = Uanis(C01L) = Uanis(C04J) = Uanis(C02T) =
Uanis(C03P) = Uanis(C01Z) = Uanis(C045) = Uanis(C036) = Uanis(C046) =
Uanis(C02Y) = Uanis(C04X) = Uanis(C01H) = Uanis(C04C) = Uanis(C040) =
Uanis(C04F) = Uanis(C01T) = Uanis(C02C) = Uanis(C04B) = Uanis(C043) =
Uanis(C03N) = Uanis(C01S) = Uanis(C01C) = Uanis(C03L) = Uanis(C02J) =
Uanis(C04Q) = Uanis(C049) = Uanis(C03R) = Uanis(C02X) = Uanis(C048) =
Uanis(C03O) = Uanis(C03C) = Uanis(C03S) = Uanis(C03I) = Uanis(C025) =
Uanis(C03E) = Uanis(C04M) = Uanis(C04H) = Uanis(O00X) = Uanis(C03U) =
Uanis(C04O) = Uanis(N022) = Uanis(C041) = Uanis(C04L) = Uanis(C01N) =
Uanis(C032) = Uanis(C04D) = Uanis(C04K) = Uanis(C01R) = Uanis(C04A) =
Uanis(C00Q) = Uanis(C03B) = Uanis(C034) = Uanis(C029) = Uanis(P005) =
Uanis(C026) = Uanis(C02W) = Uanis(C03V) = Uanis(C00) = Uanis(C04G) = Uanis(C4)
= Uanis(C01E) = Uanis(C031) = Uanis(P006) = Uanis(C02G) = Uanis(C01X) =
Uanis(C00N) = Uanis(C03D) = Uanis(C02D) = Uanis(C03G) = Uanis(C01U) =
Uanis(C00M) = Uanis(C02A) = Uanis(C00K) = Uanis(C01A) = Uanis(C03Y) =
Uanis(C02K) = Uanis(C014) = Uanis(C02E) = Uanis(C01Q) = Uanis(C01W) =
Uanis(C03W)
Uanis(C023) = Uanis(P007) = Uanis(C00L) = Uanis(C016) = Uanis(C01P) =
Uanis(C02Q) = Uanis(C019) = Uanis(C00Z) = Uanis(C01K) = Uanis(C033) =
Uanis(C017) = Uanis(P009) = Uanis(C00P) = Uanis(C03A) = Uanis(C02B) =
Uanis(C00T) = Uanis(C00O) = Uanis(C03J) = Uanis(C015) = Uanis(C018) =
Uanis(C01G) = Uanis(C02M) = Uanis(C01B) = Uanis(C03F) = Uanis(C03X) =
Uanis(C024) = Uanis(C02R) = Uanis(C02L) = Uanis(C02N) = Uanis(C04I) =
Uanis(C04Y) = Uanis(C01I) = Uanis(C035) = Uanis(C021) = Uanis(C04T) =
Uanis(C01Y)
4.a Secondary CH2 refined with riding coordinates:
 C00(H00C,H00D), C00L(H00A,H00B), C01F(H01A,H01B), C01O(H01D,H01E), C026(H02H,
 H02I), C02P(H02A,H02B), C02Q(H02E,H02G), C037(H03D,H03E), C04S(H04P,H04S)
4.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S),
 C00W(H00W), C00Z(H00Z), C013(H013), C014(H014), C015(H015), C018(H018),
 C019(H019), C01A(H01F), C01C(H01C), C01E(H01J), C01G(H01G), C01H(H01H),
 C01I(H01I), C01K(H01K), C01L(H01L), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C021(H021), C023(H023), C024(H024), C025(H025), C02A(H02K), C02B(H02D),
 C02C(H02C), C02E(H02P), C02F(H02F), C02G(H02Q), C02J(H02J), C02K(H02S),
 C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O), C02R(H02R), C02T(H02T),
 C02U(H02U), C02V(H02V), C02X(H02X), C02Y(H02Y), C031(H031), C033(H033),
 C035(H035), C036(H036), C039(H039), C03A(H03G), C03C(H03F), C03D(H03J),
 C03F(H03H), C03I(H03I), C03K(H03K), C03L(H03L), C03N(H03N), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03W(H03W), C03X(H03X), C03Y(H03Y), C03Z(H03Z), C040(H040), C043(H043),
 C044(H044), C045(H045), C046(H046), C048(H048), C04A(H04A), C04B(H04B),
 C04C(H04C), C04F(H04G), C04G(H04O), C04H(H04H), C04I(H04N), C04J(H04J),
 C04M(H04M), C04Q(H04Q), C04R(H04R), C04T(H04T), C04X(H04X), C04Y(H04Y),
 C052(H052), C4(H4)
4.c Idealised Me refined as rotating group:
 C032(H03A,H03B,H03C), C04D(H04D,H04E,H04F), C04L(H04I,H04K,H04L)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 250 electrons were 
found in a volume of 1106\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
3[CH2Cl2] per Asymmetric Unit 
which account for 252 electrons 
per unit cell.
;
_shelx_res_checksum              81373
_shelx_hkl_checksum              95119
_shelx_fab_checksum              82050
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;