Anticancer Activity of Self-Assembled Molecular Rectangles via Arene-Ruthenium Acceptors and a New Unsymmetrical Amide Ligand.
Mishra, Anurag; Jung, Hyunji; Park, Jeong Woo; Kim, Hong Kyeung; Kim, Hyunuk; Stang, Peter J.; Chi, Ki-Whan; Organometallics 31 (2012) 3519–3526; doi:10.1021/om2012826

data_4078214
_publ_section_title
;
 Anticancer Activity of Self-Assembled Molecular Rectangles via
 Arene-Ruthenium Acceptors and a New Unsymmetrical Amide Ligand.
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              3519
_journal_page_last               3526
_journal_paper_doi               10.1021/om2012826
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C83 H82 F3 N6 O13 Ru4 S'
_chemical_formula_weight         1864.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.156(7)
_cell_length_b                   10.371(2)
_cell_length_c                   27.318(6)
_cell_measurement_reflns_used    5913
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.17
_cell_volume                     9582(3)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Materials Studio 4.1'
_computing_publication_material  'Materials Studio 4.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.728
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron-PAL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18743
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.8456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00045(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         5913
_refine_ls_number_restraints     852
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2690
_refine_ls_wR_factor_ref         0.2883
_reflns_number_gt                4036
_reflns_number_total             5913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2012826_si_002.cif
_cod_data_source_block           p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        9581(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4078214