Multiple Phenyl Rings appended Re-based Complexes for Strong Visible Light Absorption and DNA Binding
Gupta, Deepak; Singh, Bholey; Pani, Balaram; Dalton Transactions  (2021) –; doi:10.1039/D1DT02216D

data_7708406
_publ_section_title
;
 Multiple Phenyl Rings appended Re-based Complexes for Strong Visible
 Light Absorption and DNA Binding
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02216D
_journal_year                    2021
_chemical_formula_sum            'C60 H42 N2 O10 P2 Re2'
_chemical_formula_weight         1385.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-11-27 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.028(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6091(4)
_cell_length_b                   15.1518(5)
_cell_length_c                   15.1092(7)
_cell_measurement_reflns_used    23257
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.783
_cell_measurement_theta_min      3.023
_cell_volume                     3103.6(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41305
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.005
_exptl_absorpt_coefficient_mu    4.002
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       needle
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.70675
_refine_diff_density_max         2.355
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+2.9472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4117
_reflns_number_total             6336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02216d2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708406
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.434
_shelx_estimated_absorpt_t_max   0.473
_shelx_res_checksum              7233
_shelx_hkl_checksum              79304