New imaging reagents for lipid dense regions in live cells and the nucleus in fixed MCF-7 cells
Ramu, Vadde; Ali, Firoj; Taye, Nandaraj; Garai, Bikash; Alam, Aftab; Chattopadhyay, Samit; Das, Amitava; Journal of Materials Chemistry B 3 (2015) 7177–; doi:10.1039/C5TB01309G

data_7236156
_publ_section_title
;
 New imaging reagents for lipid dense regions in live cells and the
 nucleus in fixed MCF-7 cells
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry B'
_journal_page_first              7177
_journal_paper_doi               10.1039/C5TB01309G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C36 H30 N8 O2 Ru, 2(F6 P), C H3 N O2'
_chemical_formula_sum            'C37 H33 F12 N9 O4 P2 Ru'
_chemical_formula_weight         1058.73
_chemical_name_common            Ru-Uracil
_chemical_name_systematic        Ru-Uracil
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-03-13
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:34:12, GUI svn.r4372)
;
_audit_update_record
;
2014-11-21 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.029(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.898(4)
_cell_length_b                   10.0280(8)
_cell_length_c                   22.1207(14)
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.95
_cell_volume                     8462.4(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.1335
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22963
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedral
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.606
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.606
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                5069
_reflns_number_total             9749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5tb01309g2.cif
_cod_data_source_block           Ru-Uracil
_cod_database_code               7236156
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  {H31A,H31B,H31C} of C31, H21 of C21, H30 of C30, H22 of C22, H9 of C9, H1
  of C1, H24 of C24, H17 of C17, {H32A,H32B} of C32, H11 of C11, H14 of C14, H8
  of N8, H27 of C27, H29 of C29, H35 of C35, H4 of C4, H10 of C10, H2 of C2,
  H13 of C13, H36 of C36, H8A of C8, H12 of C12, H7 of C7, H3 of C3, H20 of C20,
   H19 of C19, H18 of C18
 At 1.5 times of:
  {H37A,H37B,H37C} of C37
2.a Riding coordinates:
 N8(H8), C31(H31A,H31B,H31C)
2.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C30(H30), C9(H9), C27(H27), C1(H1), C22(H22), C11(H11), C17(H17),
 C14(H14), C29(H29), C35(H35), C21(H21), C8(H8A), C12(H12), C10(H10), C20(H20),
 C2(H2), C13(H13), C7(H7), C36(H36), C19(H19), C18(H18), C4(H4), C3(H3)
2.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;