Tuning metal to metal charge transfer properties in cyanidometal-bridged complexes by changing the auxiliary ligand on the bridge.
Xu, Qing-Dou; Zeng, Chen; Su, Shao-Dong; Yang, Yu-Ying; Hu, Sheng-Min; Li, Ting-Ya; Wu, Xin-Tao; Sheng, Tian-Lu; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6161–6169; doi:10.1039/d1dt00157d

data_7707021
_publ_section_title
;
 Tuning metal to metal charge transfer properties in cyanidometal-bridged
 complexes by changing the auxiliary ligand on the bridge.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6161
_journal_page_last               6169
_journal_paper_doi               10.1039/d1dt00157d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C94 H94 Fe2 N6 P4 Ru, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C96 H98 Cl4 F12 Fe2 N6 P6 Ru'
_chemical_formula_weight         2104.19
_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     heavy
_audit_creation_date             2020-09-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-12 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                106.505(3)
_cell_angle_beta                 105.512(3)
_cell_angle_gamma                95.595(3)
_cell_formula_units_Z            1
_cell_length_a                   11.9194(5)
_cell_length_b                   14.9993(5)
_cell_length_c                   16.5490(5)
_cell_measurement_reflns_used    13762
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.9440
_cell_measurement_theta_min      2.0000
_cell_volume                     2684.81(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.991
_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  62.00   0.50   10.00    --  -28.00  45.00   0.00  360
  2  \w   -118.00  62.00   0.50   10.00    --  -28.00  45.00  90.00  360
  3  \w   -118.00  62.00   0.50   10.00    --  -28.00  45.00 180.00  360
  4  \w   -118.00  62.00   0.50   10.00    --  -28.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0050069000
_diffrn_orient_matrix_UB_12      -0.0452407000
_diffrn_orient_matrix_UB_13      0.0055693000
_diffrn_orient_matrix_UB_21      -0.0182135000
_diffrn_orient_matrix_UB_22      -0.0217834000
_diffrn_orient_matrix_UB_23      -0.0466511000
_diffrn_orient_matrix_UB_31      0.0599716000
_diffrn_orient_matrix_UB_32      -0.0005070000
_diffrn_orient_matrix_UB_33      0.0015405000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43294
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.271
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       Rodlike
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.280
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         12216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0747
_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^)+(0.1037P)^2^+4.6618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8709
_reflns_number_total             12216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00157d2.cif
_cod_data_source_block           xqd20200626-00
_cod_depositor_comments
'Adding full bibliography for 7707021--7707026.cif.'
_cod_original_cell_volume        2684.80(18)
_cod_database_code               7707021
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N P F Cl Ru Fe'
_reflns_odcompleteness_completeness 93.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     35.91
_olex2_refinement_description
;
1. 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
2.a Secondary CH2 refined with riding coordinates:
 C46(H46a,H46b), C47(H47a,H47b), C48(H48a,H48b)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C4(H4), C26(H26), C14(H14), C6(H6), C18(H18), C16(H16), C23(H23),
 C34(H34), C35(H35), C11(H11), C8(H8), C12(H12), C28(H28), C32(H32), C17(H17),
 C20(H20), C3(H3), C2(H2), C13(H13), C30(H30), C19(H19), C10(H10), C25(H25),
 C31(H31), C29(H29), C24(H24), C7(H7)
2.c Idealised Me refined as rotating group:
 C42(H42a,H42b,H42c), C45(H45a,H45b,H45c), C41(H41a,H41b,H41c), C44(H44a,H44b,
 H44c), C43(H43a,H43b,H43c)
;
_shelx_res_checksum              97049
_shelx_hkl_checksum              37170
_shelx_fab_checksum              71954
_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 1.726
_oxdiff_exptl_absorpt_empirical_full_min 0.619