Phenylene as an Efficient Mediator for Intermetallic Electronic Coupling
Miller-Clark, Lyndsy A; Raghavan, Adharsh; Clendening, Reese; Ren, Tong; Chemical Communications  (2022) –; doi:10.1039/D2CC00949H

data_7129922
_publ_section_title
;
 Phenylene as an Efficient Mediator for Intermetallic Electronic Coupling
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00949H
_journal_year                    2022
_chemical_formula_moiety
'C96 H76 N18 Ru4, 2.337(O C4 H10), 0.824(O C4 H8)'
_chemical_formula_sum            'C108.64 H105.96 N18 O3.16 Ru4'
_chemical_formula_weight         2118.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patt
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-02-02 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.053(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2621(10)
_cell_length_b                   22.2426(9)
_cell_length_c                   20.7463(9)
_cell_measurement_reflns_used    9064
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.5025
_cell_measurement_theta_min      4.0667
_cell_volume                     9710.1(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            132368
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.683
_diffrn_reflns_theta_min         2.099
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    5.434
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             4340
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.706
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1427
_refine_ls_number_reflns         19838
_refine_ls_number_restraints     786
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+16.2343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17389
_reflns_number_total             19838
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00949h3.cif
_cod_data_source_block           LAM_1_33_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129922
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.304
_shelx_estimated_absorpt_t_max   0.466
_shelx_res_checksum              31281
_shelx_hkl_checksum              97779