The first examples of multiply bonded dirhenium(iii,ii) paramagnetic complexes containing nitrobenzoate ligands: spectroscopic, structural, cytotoxicity and computational studies.
Mallick, Suman; Ghosh, Mrinal Kanti; Mandal, Suman; Rane, Vinayak; Kadam, Ramakant; Chatterjee, Annesha; Bhattacharyya, Arindam; Chattopadhyay, Swarup; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5670–5679; doi:10.1039/c7dt00142h

data_7041885
_publ_section_title
;
 The first examples of multiply bonded dirhenium(iii,ii) paramagnetic
 complexes containing nitrobenzoate ligands: spectroscopic, structural,
 cytotoxicity and computational studies.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5670
_journal_page_last               5679
_journal_paper_doi               10.1039/c7dt00142h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C63 H52 Cl4 N O4 P4 Re2'
_chemical_formula_sum            'C63 H52 Cl4 N O4 P4 Re2'
_chemical_formula_weight         1525.13
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-04 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.809(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.327(3)
_cell_length_b                   12.580(2)
_cell_length_c                   25.840(5)
_cell_measurement_reflns_used    956
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.43
_cell_volume                     5956.9(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            88298
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         1.111
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.396
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.964
_refine_diff_density_min         -2.055
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     1058
_refine_ls_number_reflns         23237
_refine_ls_number_restraints     3117
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0483
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+38.3545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18935
_reflns_number_total             23237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00142h2.cif
_cod_data_source_block           sm1
_cod_depositor_comments          'Adding full bibliography for 7041885.cif.'
_cod_database_code               7041885
_shelx_shelxl_version_number     2014/7
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