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_7036412
_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         'C34 H22 N4 O12 Re2'
_chemical_formula_sum            'C34 H22 N4 O12 Re2'
_chemical_formula_weight         1050.95
_chemical_name_systematic
;
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-19
_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                 111.555(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.7142(4)
_cell_length_b                   17.8406(3)
_cell_length_c                   22.0857(6)
_cell_measurement_temperature    120(10)
_cell_volume                     6858.1(3)
_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      120(10)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details
;
  1 omega  -45.00   51.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   77.0000 -150.0000 96

  2 omega  -86.00    4.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -57.0000   90.0000 90

  3 omega  -18.00   25.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000  120.0000 43

  4 omega  -61.00   -7.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   19.0000  120.0000 54
;
_diffrn_orient_matrix_UB_11      -0.0011254000
_diffrn_orient_matrix_UB_12      0.0395668000
_diffrn_orient_matrix_UB_13      0.0027286000
_diffrn_orient_matrix_UB_21      -0.0068887000
_diffrn_orient_matrix_UB_22      -0.0039248000
_diffrn_orient_matrix_UB_23      0.0293385000
_diffrn_orient_matrix_UB_31      0.0401640000
_diffrn_orient_matrix_UB_32      0.0004031000
_diffrn_orient_matrix_UB_33      0.0179591000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36753
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         3.57
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76136
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.419
_refine_diff_density_min         -2.236
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         15854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                14055
_reflns_number_total             15854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02205c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7036411--7036414.cif.'
_cod_database_code               7036412
_chemical_oxdiff_formula         'C40 H26 N4 O12 Re2'
_chemical_oxdiff_usercomment     'AT 120 K, YELLOW. PLATE'
_reflns_odcompleteness_completeness 98.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C62(H62a,H62b), C27(H27a,H27b), C28(H28a,H28b), C61(H61a,H61b)
2.b Aromatic/amide H refined with riding coordinates:
 C65(H65), C32(H32), C46(H46), C66(H66), C33(H33), C55(H55), C56(H56),
 C12(H12), C58(H58), C59(H59), C21(H21), C67(H67), C16(H16), C22(H22), C25(H25),
  C42(H42), C18(H18), C31(H31), C34(H34), C68(H68), C20(H20), C17(H17), C8(H8),
 C11(H11), C24(H24), C19(H19), C45(H45), C50(H50), C9(H9), C54(H54), C44(H44),
 C52(H52), C43(H43), C53(H53), C10(H10), C51(H51)
;
_olex2_submission_special_instructions 'No special instructions were received'