Bidirectional noninnocence of hinge like deprotonated bis-lawsone on selective ruthenium platform. A function of varying ancillary ligands
Lahiri, Goutam Kumar; Bera, Sudip Kumar; Arya, Yogita; Jimenez-Aparicio, Reyes; Priego, Jose Luis; Dalton Transactions  (2022) –; doi:10.1039/D2DT01466A

data_7710445
_publ_section_title
;
 Bidirectional noninnocence of hinge like deprotonated bis-lawsone on
 selective ruthenium platform. A function of varying ancillary ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01466A
_journal_year                    2022
_chemical_formula_moiety         'C42 H26 N6 O6 Ru'
_chemical_formula_sum            'C42 H26 N6 O6 Ru'
_chemical_formula_weight         811.76
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-04-25 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                101.563(2)
_cell_angle_beta                 93.856(2)
_cell_angle_gamma                117.094(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5921(2)
_cell_length_b                   10.6083(3)
_cell_length_c                   17.9619(4)
_cell_measurement_reflns_used    31766
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.6430
_cell_measurement_theta_min      2.2030
_cell_volume                     1731.00(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \f   -339.92  20.08   0.80    1.00  15.81  -9.84 -59.25    --   450
  2  \w    -65.46   0.14   0.80    1.00    --  -19.34  94.56 145.16   82
  3  \w    -60.89  -0.09   0.80    1.00    --  -14.77  94.56 -34.84   76
  4  \w   -100.81  15.19   0.80    1.00    --   -9.84 -59.25 -51.92  145
  5  \w   -100.81  15.19   0.80    1.00    --   -9.84 -59.25 164.08  145
  6  \w    -65.46   0.14   0.80    1.00    --  -19.34  94.56  73.16   82
  7  \w    -65.46   0.14   0.80    1.00    --  -19.34  94.56   1.16   82
  8  \f   -349.63  10.09   0.80    1.00   6.61  -9.84 -31.50    --   450
  9  \w   -100.81  15.19   0.80    1.00    --   -9.84 -59.25  20.08  145
 10  \f    -10.27 349.73   0.80    1.00  81.02  -9.84  31.50    --   450
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0072854000
_diffrn_orient_matrix_UB_12      0.0024567000
_diffrn_orient_matrix_UB_13      -0.0387246000
_diffrn_orient_matrix_UB_21      0.0534236000
_diffrn_orient_matrix_UB_22      0.0747601000
_diffrn_orient_matrix_UB_23      0.0131535000
_diffrn_orient_matrix_UB_31      0.0542599000
_diffrn_orient_matrix_UB_32      -0.0213319000
_diffrn_orient_matrix_UB_33      0.0027536000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            79313
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.233
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.56
_refine_diff_density_max         4.079
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+4.8469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5591
_reflns_number_total             6103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01466a2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1731.00(8)
_cod_database_code               7710445
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.762
_shelx_estimated_absorpt_t_min   0.751
_reflns_odcompleteness_completeness 80.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.79
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C25(H25), C17(H17), C33(H33), C13(H13), C22(H22), C27(H27),
 C35(H35), C38(H38), C24(H24), C20(H20), C34(H34), C31(H31), C19(H19), C23(H23),
  C42(H42), C18(H18), C29(H29), C41(H41), C39(H39), C16(H16), C40(H40),
 C30(H30), C28(H28), C14(H14), C15(H15)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              51984
_shelx_hkl_checksum              84027
_shelx_fab_checksum              80477
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.039
_oxdiff_exptl_absorpt_empirical_full_min 0.271