Water soluble derivatives of platinum carbonyl Chini clusters: synthesis, molecular structures and cytotoxicity of [Pt<sub>12</sub>(CO)<sub>20</sub>(PTA)<sub>4</sub>]<sup>2-</sup> and [Pt<sub>15</sub>(CO)<sub>25</sub>(PTA)<sub>5</sub>]<sup>2-</sup> .
Batchelor, Lucinda K.; Berti, Beatrice; Cesari, Cristiana; Ciabatti, Iacopo; Dyson, Paul J.; Femoni, Cristina; Iapalucci, Maria C.; Mor, Matteo; Ruggieri, Silvia; Zacchini, Stefano; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4467–4477; doi:10.1039/c8dt00228b

data_7045665
_publ_section_title
;
 Water soluble derivatives of platinum carbonyl Chini clusters: synthesis,
 molecular structures and cytotoxicity of
 [Pt<sub>12</sub>(CO)<sub>20</sub>(PTA)<sub>4</sub>]<sup>2-</sup> and
 [Pt<sub>15</sub>(CO)<sub>25</sub>(PTA)<sub>5</sub>]<sup>2-</sup>&#x2009;.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4467
_journal_page_last               4477
_journal_paper_doi               10.1039/c8dt00228b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C64.5 H97 N14 O21.5 P4 Pt12'
_chemical_formula_weight         3877.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.456(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.1914(12)
_cell_length_b                   25.720(2)
_cell_length_c                   51.306(5)
_cell_measurement_reflns_used    9448
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.932
_cell_measurement_theta_min      2.278
_cell_volume                     17328(3)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CMOS area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            203557
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.434
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    19.437
_exptl_absorpt_correction_T_max  0.0655
_exptl_absorpt_correction_T_min  0.0092
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (numericaal absorption corrections SADABS).
 R(int) = 0.1642 (selected reflections only, before parameter refinement)
 R(int) = 0.1035 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.973
_exptl_crystal_description       plate
_exptl_crystal_F_000             14000
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         6.664
_refine_diff_density_min         -7.014
_refine_diff_density_rms         0.499
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1849
_refine_ls_number_reflns         30509
_refine_ls_number_restraints     997
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0982
_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/[\s^2^(Fo^2^)+3363.5112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25515
_reflns_number_total             30509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00228b2.cif
_cod_data_source_block           wwwp21n_a_sq
_cod_depositor_comments
'Adding full bibliography for 7045665--7045666.cif.'
_cod_original_formula_sum        'C64.50 H97 N14 O21.50 P4 Pt12'
_cod_database_code               7045665
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.147
_shelx_estimated_absorpt_t_max   0.224
_shelx_res_checksum              95557
_shelx_fab_checksum              61232