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_7711866
_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         'C81 H71 N O P4 Ru, 2[C4H10O1]'
_chemical_formula_sum            'C89 H91 N O3 P4 Ru'
_chemical_formula_weight         1447.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-10-25
_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                90
_cell_angle_beta                 104.6680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.41830(10)
_cell_length_b                   31.4732(2)
_cell_length_c                   13.00070(10)
_cell_measurement_reflns_used    46828
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.2030
_cell_measurement_theta_min      2.7940
_cell_volume                     3728.12(6)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_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     96.00 161.00   0.50    0.65    --  102.37  45.00 150.00  130
  2  \w    117.00 151.00   0.50    0.65    --  102.37  45.00  90.00   68
  3  \w     97.00 176.00   0.50    0.65    --  102.37  15.00-120.00  158
  4  \w    -73.00 -30.00   0.50    0.65    -- -102.37  61.00-150.00   86
  5  \w    -73.00 -30.00   0.50    0.65    -- -102.37  61.00 -30.00   86
  6  \w    -73.00 -30.00   0.50    0.65    -- -102.37  61.00   0.00   86
  7  \w    -73.00 -30.00   0.50    0.65    -- -102.37  61.00  30.00   86
  8  \w    -73.00 -30.00   0.50    0.65    -- -102.37  61.00 150.00   86
  9  \w    -73.00 -30.00   0.50    0.65    -- -102.37  61.00 120.00   86
 10  \w    -28.00  29.00   0.50    0.20    --  -46.23  19.00 -90.00  114
 11  \w     60.00 118.00   0.50    0.20    --   46.23 145.00 171.00  116
 12  \w     90.00 115.00   0.50    0.65    --  102.37 145.00 171.00   50
 13  \w     73.00 175.00   0.50    0.65    --  102.37 126.00   3.00  204
 14  \w     30.00 103.00   0.50    0.65    --  102.37 -77.00-180.00  146
 15  \w     30.00  69.00   0.50    0.65    --  102.37 -61.00-180.00   78
 16  \w    -28.00  24.00   0.50    0.20    --   46.23 -19.00 -90.00  104
 17  \w    -28.00  24.00   0.50    0.20    --   46.23 -19.00  90.00  104
 18  \w     30.00 103.00   0.50    0.65    --  102.37 -77.00 -90.00  146
 19  \w     30.00  55.00   0.50    0.65    --  102.37 -61.00 -90.00   50
 20  \w     45.00  70.00   0.50    0.65    --  102.37-125.00-180.00   50
 21  \w     13.00  94.00   0.50    0.20    --   46.23-126.00 -73.00  162
 22  \w     30.00 113.00   0.50    0.65    --  102.37-126.00 -73.00  166
 23  \w     72.00 111.00   0.50    0.65    --  102.37-125.00-180.00   78
 24  \w     30.00 126.00   0.50    0.65    --  102.37-145.00 118.00  192
 25  \w     65.00 102.00   0.50    0.65    --  102.37-125.00 150.00   74
 26  \w     24.00 106.00   0.50    0.20    --   46.23-145.00 118.00  164
 27  \w   -118.00 -73.00   0.50    0.20    --  -46.23-125.00 -30.00   90
 28  \w   -175.00 -73.00   0.50    0.65    -- -102.37-126.00 -73.00  204
 29  \w   -175.00 -73.00   0.50    0.65    -- -102.37-125.00  60.00  204
 30  \w   -169.00 -60.00   0.50    0.65    -- -102.37-145.00 118.00  218
 31  \w   -118.00 -73.00   0.50    0.20    --  -46.23-125.00 150.00   90
 32  \w   -118.00 -60.00   0.50    0.20    --  -46.23-145.00 118.00  116
 33  \w   -175.00 -83.00   0.50    0.65    -- -102.37 -94.00  30.00  184
 34  \w   -174.00 -90.00   0.50    0.65    -- -102.37 -45.00   0.00  168
 35  \w   -175.00 -88.00   0.50    0.65    -- -102.37 -53.00-164.54  174
 36  \w   -118.00 -31.00   0.50    0.20    --  -46.23 -57.00-120.00  174
 37  \w   -107.00 -30.00   0.50    0.65    -- -102.37 103.00   5.00  154
 38  \w   -112.00 -30.00   0.50    0.65    -- -102.37 126.00   3.00  164
 39  \w    -94.00 -13.00   0.50    0.20    --  -46.23 126.00   3.00  162
 40  \w   -106.00 -23.00   0.50    0.20    --  -46.23 145.00 171.00  166
 41  \w   -126.00 -30.00   0.50    0.65    -- -102.37 145.00 171.00  192
;
_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_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            71086
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.519
_diffrn_reflns_theta_min         2.808
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.432(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         14932
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+1.9068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                14198
_reflns_number_total             14932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03045d2.cif
_cod_data_source_block           sp-10
_cod_depositor_comments
'Adding full bibliography for 7711866--7711867.cif.'
_cod_database_code               7711866
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.711
_shelx_estimated_absorpt_t_min   0.536
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.568(6)
 0.432(6)
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.a Secondary CH2 refined with riding coordinates:
 C018(H01A,H01B), C019(H01C,H01D), C01G(H01J,H01K), C01I(H01M,H01N)
3.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00B), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H),
 C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010), C012(H012), C015(H015),
 C016(H016), C01A(H01E), C01B(H01F), C01C(H01G), C01D(H01H), C01E(H01I),
 C01H(H01L), C01J(H01O), C01K(H01P), C01O(H01Q), C01P(H01R), C01Q(H01S),
 C01R(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01Y(H01Y), C01Z(H01Z),
 C021(H021), C022(H022), C025(H025), C026(H026), C027(H027), C028(H028),
 C029(H029), C02A(H02A), C02C(H02C), C02E(H02F), C02F(H02G), C02I(H02N)
3.c Idealised Me refined as rotating group:
 C02D(H02B,H02D,H02E), C02G(H02H,H02I,H02J), C02H(H02K,H02L,H02M)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 176 electrons were 
found in a volume of 838\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
2[C4H10O1] per Asymmetric Unit 
which account for 168 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              5710
_shelx_hkl_checksum              31200
_shelx_fab_checksum              69315
_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
;