Self-assembly of oxamidato bridged ester functionalised dirhenium metallastirrups: synthesis, characterisation and cytotoxicity studies.
Ramakrishna, Buthanapalli; Nagarajaprakash, R.; Veena, V.; Sakthivel, N.; Manimaran, Bala; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17629–17638; doi:10.1039/c5dt02205c

data_7036411
_publ_section_title
;
 Self-assembly of oxamidato bridged ester functionalised dirhenium
 metallastirrups: synthesis, characterisation and cytotoxicity studies.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17629
_journal_page_last               17638
_journal_paper_doi               10.1039/c5dt02205c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C40 H26 N4 O12 Re2, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H30 Cl4 N4 O12 Re2'
_chemical_formula_weight         1296.90
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-22
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_audit_update_record
;
2015-06-04 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2867(2)
_cell_length_b                   14.1080(3)
_cell_length_c                   29.1927(7)
_cell_measurement_temperature    293(2)
_cell_volume                     4648.43(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.893
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            24145
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         3.61
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.7578
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         4.764
_refine_diff_density_min         -4.556
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+140.7097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                4642
_reflns_number_total             5647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02205c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7036411--7036414.cif.'
_cod_original_cell_volume        4648.42(17)
_cod_database_code               7036411
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1-C21 = Cl2-C21
 1.65 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(C21) = Uanis(Cl2)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C21(H21a,H21b)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C6(H6), C9(H9), C13(H13), C15(H15), C10(H10), C7(H7),
 C19(H19), C8(H8), C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'