Non-classical anticancer agents: on the way to water soluble zinc(ii) heteroleptic complexes.
Mendiguchia, Barbara Sanz; Pucci, Daniela; Mastropietro, Teresa F.; Ghedini, Mauro; Crispini, Alessandra; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6768–6774; doi:10.1039/c3dt50367d

data_7021297
_publ_section_title
;
 Non-classical anticancer agents: on the way to water soluble zinc(ii)
 heteroleptic complexes.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6768
_journal_page_last               6774
_journal_paper_doi               10.1039/c3dt50367d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C31 H29 N4 O6 Zn, C7 H4 N O3 S, 2(H2 O)'
_chemical_formula_sum            'C38 H37 N5 O11 S Zn'
_chemical_formula_weight         837.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.757(9)
_cell_angle_beta                 97.995(9)
_cell_angle_gamma                110.642(9)
_cell_formula_units_Z            2
_cell_length_a                   11.709(3)
_cell_length_b                   12.543(3)
_cell_length_c                   15.172(3)
_cell_measurement_reflns_used    8720
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      1.89
_cell_volume                     1923.3(8)
_computing_cell_refinement       'Bruker-Nonius X8 APEX'
_computing_data_collection       'Bruker-Nonius X8 APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71295
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.8952
_exptl_absorpt_correction_T_min  0.6014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8050
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.6701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                7452
_reflns_number_total             8050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50367d.txt
_cod_data_source_block           (1a)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1923.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C38 H37 N5 O11 S Zn '
_cod_database_code               7021297