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_7708407
_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_moiety         'C33 H27 N O5 P Re'
_chemical_formula_sum            'C33 H27 N O5 P Re'
_chemical_formula_weight         734.72
_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   mixed
_audit_creation_date             2018-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-12-08 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                102.943(4)
_cell_angle_beta                 101.642(4)
_cell_angle_gamma                106.626(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1180(6)
_cell_length_b                   10.6093(6)
_cell_length_c                   15.8454(7)
_cell_measurement_reflns_used    5993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5740
_cell_measurement_theta_min      3.6030
_cell_volume                     1522.66(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -46.00   54.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0952   77.0000 -150.0000 100

  2 omega  -12.00   24.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0952  -99.0000    0.0000 36

  3 omega  -23.00   62.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921  -99.0000  -30.0000 85

  4 omega    4.00   89.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921   57.0000  -90.0000 85

  5 omega  -10.00   81.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921   77.0000  120.0000 91

  6 omega    5.00   89.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921   57.0000    0.0000 84

  7 omega  -23.00   62.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921  -99.0000  120.0000 85

  8 omega   37.00   78.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921   57.0000 -180.0000 41

  9 omega  -38.00   29.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921  -57.0000    0.0000 67
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0120566000
_diffrn_orient_matrix_UB_12      -0.0206119000
_diffrn_orient_matrix_UB_13      -0.0474993000
_diffrn_orient_matrix_UB_21      -0.0287312000
_diffrn_orient_matrix_UB_22      0.0529391000
_diffrn_orient_matrix_UB_23      -0.0032909000
_diffrn_orient_matrix_UB_31      0.0696698000
_diffrn_orient_matrix_UB_32      0.0460771000
_diffrn_orient_matrix_UB_33      0.0053679000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16621
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.836
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.2314
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5061
_reflns_number_total             5780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02216d2.cif
_cod_data_source_block           dp6-42
_cod_original_cell_volume        1522.66(15)
_cod_database_code               7708407
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C40 H15 N2 O10 P2 Re2'
_chemical_oxdiff_usercomment     '24 JUNE 2015'
_shelx_estimated_absorpt_t_max   1.0000
_shelx_estimated_absorpt_t_min   0.2137
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33)
;
_shelx_res_checksum              78813
_shelx_hkl_checksum              87327
_olex2_submission_special_instructions 'No special instructions were received'