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_7036413
_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         'C36 H26 N4 O12 Re2'
_chemical_formula_sum            'C36 H26 N4 O12 Re2'
_chemical_formula_weight         1079.01
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-17
_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                68.875(3)
_cell_angle_beta                 71.963(4)
_cell_angle_gamma                88.975(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8506(4)
_cell_length_b                   13.0413(4)
_cell_length_c                   14.1715(6)
_cell_measurement_reflns_used    7171
_cell_measurement_temperature    121(2)
_cell_measurement_theta_max      29.0891
_cell_measurement_theta_min      3.7041
_cell_volume                     1768.70(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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      121(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details
;
  1 omega  -25.00    0.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835  -99.0000 -180.0000 25

  2 omega  -23.00   25.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835  -99.0000    0.0000 48

  3 omega  -24.00   24.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835  -99.0000 -150.0000 48

  4 omega  -33.00   38.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835   57.0000  -30.0000 71

  5 omega  -81.00   47.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835    0.0000  120.0000 128

  6 omega  -82.00    7.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835  -77.0000  120.0000 89

  7 omega  -86.00  -45.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835  -57.0000   30.0000 41

  8 omega  -39.00   52.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835   57.0000 -180.0000 91
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0564155000
_diffrn_orient_matrix_UB_12      0.0168363000
_diffrn_orient_matrix_UB_13      -0.0460647000
_diffrn_orient_matrix_UB_21      0.0398988000
_diffrn_orient_matrix_UB_22      -0.0161139000
_diffrn_orient_matrix_UB_23      0.0331024000
_diffrn_orient_matrix_UB_31      -0.0022562000
_diffrn_orient_matrix_UB_32      -0.0538049000
_diffrn_orient_matrix_UB_33      -0.0012479000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19179
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.71
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.868
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8155
_refine_ls_number_restraints     504
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0202P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                6552
_reflns_number_total             8155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02205c2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7036411--7036414.cif.'
_cod_original_cell_volume        1768.71(12)
_cod_database_code               7036413
_chemical_oxdiff_formula         'C28 H23 N4 O2 Re2'
_chemical_oxdiff_usercomment     '120K, YELLOW COLOR BLOCK,'
_reflns_odcompleteness_completeness 99.50
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C35) = Uanis(C1H)
Uanis(C30) = Uanis(C1B) = Uanis(C29) = Uanis(C1A)
3. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(O13)=Sof(O14)=
 Sof(C1C)=Sof(C1D)=Sof(H1D)=Sof(C1E)=Sof(H1E)=Sof(C1F)=Sof(H1F)=Sof(C1G)=
 Sof(C1H)=Sof(H1H)=Sof(O15)=1-FVAR(1)
 Sof(C34)=Sof(H34)=Sof(C33)=Sof(H33)=Sof(C32)=Sof(C36)=Sof(H36)=Sof(C35)=
 Sof(H35)=Sof(O12)=Sof(O11)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(O10)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C7(H7A,H7B), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C30(H30A,H30B),
 C29(H29A,H29B)
4.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C13(H13), C34(H34), C33(H33), C36(H36), C35(H35), C19(H19),
 C18(H18), C9(H9), C24(H24), C20(H20), C21(H21), C12(H12), C11(H11), C23(H23),
 C10(H10), C27(H27), C26(H26), C1D(H1D), C1E(H1E), C1F(H1F), C1H(H1H)
4.c Fitted hexagon refined as free rotating group:
 N4(C34,C33,C32,C36,C35)
;
_olex2_submission_special_instructions 'No special instructions were received'