Self-assembly of new class of rhenium(I)-based double stranded dinuclear monohelicates with their photophysical and electrochemical studies
Malaichamy, Sathiyendiran; Phukon, Upasana; Shankar, Bhaskaran; Dalton Transactions  (2022) –; doi:10.1039/D2DT02657K

data_7711300
_publ_section_title
;
 Self-assembly of new class of rhenium(I)-based double stranded dinuclear
 monohelicates with their photophysical and electrochemical studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02657K
_journal_year                    2022
_chemical_formula_moiety         '2(C33 H22 N4 O10 Re2), 3(C9 H12)'
_chemical_formula_sum            'C93 H80 N8 O20 Re4'
_chemical_formula_weight         2374.45
_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_method           SHELXL-2018/3
_cell_angle_alpha                83.058(3)
_cell_angle_beta                 86.516(3)
_cell_angle_gamma                79.937(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9621(4)
_cell_length_b                   10.8991(3)
_cell_length_c                   23.4881(7)
_cell_measurement_reflns_used    18100
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.44392
_cell_volume                     2240.59(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33548
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.910
_exptl_absorpt_coefficient_mu    5.460
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Reddish brown'
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       Block
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.939
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         7882
_refine_ls_number_restraints     642
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0670P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1289
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5645
_reflns_number_total             7882
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02657k2.cif
_cod_data_source_block           MS110
_cod_database_code               7711300
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.475
_shelx_estimated_absorpt_t_max   0.560
_shelx_res_checksum              77585
_shelx_hkl_checksum              3629