A Robust MOF for the controlled delivery of the non conventional half-sandwich ruthenium(II) metallodrug RAPTA-C
E.Quartapelle Procopio; Sara Rojas; Natalia M. Padial; Simona Galli; Norberto Masciocchi; Fatima Linares; Delia Miguel; J. Enrique Oltra; Jorge A. R. Navarro; Elisa Barea; Chem.Commun. 47 (2011) 11751–11753; doi:10.1039/c1cc14594k

data_7106984
_publ_section_title
;
 A Robust MOF for the controlled delivery of the non conventional
 half-sandwich ruthenium(II) metallodrug RAPTA-C
;
_journal_issue                   42
_journal_name_full               Chem.Commun.
_journal_page_first              11751
_journal_page_last               11753
_journal_paper_doi               10.1039/c1cc14594k
_journal_volume                  47
_journal_year                    2011
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C84 H102 N32 Ni8 O21'
_chemical_formula_sum            'C84 H102 N32 Ni8 O21'
_chemical_formula_weight         2365.5
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.49080(67)
_cell_length_b                   26.49080(67)
_cell_length_c                   26.49080(67)
_cell_measurement_temperature    298
_cell_volume                     18590.2(8)
_computing_cell_refinement
'TOPAS-R 3.0 Bruker AXS 2005 Karlsruhe Germany'
_computing_publication_material
'TOPAS-R 3.0 Bruker AXS 2005 Karlsruhe Germany'
_computing_structure_refinement
'TOPAS-R 3.0 Bruker AXS 2005 Karlsruhe Germany'
_computing_structure_solution
'TOPAS-R 3.0 Bruker AXS 2005 Karlsruhe Germany'
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Bruker Lynxeye linear PSD'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Nickel filter'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_crystal_density_diffrn    0.84
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4888
_pd_char_colour                  turquoise
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.016
_pd_proc_ls_prof_wR_expected     0.009
_pd_proc_ls_prof_wR_factor       0.022
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              10
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~]'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c1cc14594k.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y~i~]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/[Y~i~]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        18590.2(14)
_cod_original_formula_sum        'C84 H102 Ni8 N32 O21'
_cod_database_code               7106984