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#$Date: 2017-02-04 00:29:40 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191268 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/51/4345132.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4345132
loop_
_publ_author_name
'Ajibola Adeyemo, Aderonke'
'Shettar, Abhijith'
'Bhat, Imtiyaz Ahmad'
'Kondaiah, Paturu'
'Mukherjee, Partha Sarathi'
_publ_section_title
;
 Self-Assembly of Discrete Ru(II)8 Molecular Cages and Their in Vitro
 Anticancer Activity.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              608
_journal_page_last               617
_journal_paper_doi               10.1021/acs.inorgchem.6b02488
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C216 H184 F6 N12 O26 Ru8 S2'
_chemical_formula_weight         4350.42
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                102.133(7)
_cell_angle_beta                 102.954(6)
_cell_angle_gamma                100.508(6)
_cell_formula_units_Z            1
_cell_length_a                   15.844(4)
_cell_length_b                   18.858(5)
_cell_length_c                   21.373(6)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      3.01
_cell_volume                     5905(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1469
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            221107
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.913
_exptl_absorpt_coefficient_mu    0.579
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       Block
_exptl_crystal_F_000             2210
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         20759
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1768
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1585P)²+4.5204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2409
_refine_ls_wR_factor_ref         0.2767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11473
_reflns_number_total             20759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02488_si_002.cif
_cod_data_source_block           OC-4
_cod_database_code               4345132
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
