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_7036414
_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 H25.14 N4 O12 Re2'
_chemical_formula_sum            'C36 H26 N4 O12 Re2'
_chemical_formula_weight         1079.01
_chemical_name_systematic
;
 ? 
;
_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_date             2015-03-15
_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                 99.326(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0831(3)
_cell_length_b                   10.9522(3)
_cell_length_c                   27.2281(6)
_cell_measurement_reflns_used    7641
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      29.1292
_cell_measurement_theta_min      3.7133
_cell_volume                     3555.65(16)
_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      150.00(14)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
  1 omega  -22.00    3.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000 -180.0000 25

  2 omega   -6.00   47.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   57.0000   30.0000 53

  3 omega  -90.00  -46.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -19.0000    0.0000 44

  4 omega  -38.00   22.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -19.0000    0.0000 60

  5 omega  -91.00  -52.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397 -178.0000  150.0000 39

  6 omega  -74.00  -47.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -57.0000    0.0000 27

  7 omega  -40.00  -12.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -19.0000  120.0000 28

  8 omega  -14.00   53.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   19.0000    0.0000 67
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0242676000
_diffrn_orient_matrix_UB_12      0.0038640000
_diffrn_orient_matrix_UB_13      -0.0254782000
_diffrn_orient_matrix_UB_21      0.0393763000
_diffrn_orient_matrix_UB_22      -0.0432523000
_diffrn_orient_matrix_UB_23      -0.0060345000
_diffrn_orient_matrix_UB_31      -0.0373965000
_diffrn_orient_matrix_UB_32      -0.0480632000
_diffrn_orient_matrix_UB_33      0.0033669000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19342
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.72
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37409
_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_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0171P)^2^+11.3386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                5137
_reflns_number_total             6232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02205c2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7036411--7036414.cif.'
_cod_original_cell_volume        3555.66(15)
_cod_database_code               7036414
_chemical_oxdiff_formula         'C16 H14 N4 O2 Re2'
_chemical_oxdiff_usercomment     '150K, PALE YELLOW PLATE, 0.35 0.25 0.08'
_reflns_odcompleteness_completeness 99.26
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1N) = Uanis(C30) = Uanis(C1L) = Uanis(C29)
4. Others
 Sof(C1L)=Sof(H1L)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)=1-FVAR(1)
 Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C1N(H1NA,H1NB), C30(H30A,H30B)
5.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C20(H20), C34(H34), C36(H36), C33(H33), C25(H25),
 C24(H24), C16(H16), C10(H10), C35(H35), C19(H19), C18(H18), C11(H11), C17(H17),
  C14(H14), C12(H12), C13(H13), C1L(H1L)
;
_olex2_submission_special_instructions 'No special instructions were received'