Organotin(iv) based anti-HCV drugs: synthesis, characterization and biochemical activity.
Shah, Farooq Ali; Sabir, Shaista; Fatima, Kaneez; Ali, Saqib; Qadri, Ishtiaq; Rizzoli, Corrado; Dalton transactions (Cambridge, England : 2003) 44 (2015) 10467–10478; doi:10.1039/c5dt00862j

data_7034968
_publ_section_title
;
 Organotin(iv) based anti-HCV drugs: synthesis, characterization and
 biochemical activity.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10467
_journal_page_last               10478
_journal_paper_doi               10.1039/c5dt00862j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C26 H36 O4 Sn'
_chemical_formula_sum            'C26 H36 O4 Sn'
_chemical_formula_weight         531.24
_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_update_record
;
2015-04-27 deposited with the CCDC.
2015-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.257(6)
_cell_angle_beta                 99.468(6)
_cell_angle_gamma                109.702(8)
_cell_formula_units_Z            2
_cell_length_a                   9.566(3)
_cell_length_b                   11.892(5)
_cell_length_c                   13.438(5)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.42
_cell_measurement_theta_min      8.30
_cell_volume                     1342.6(9)
_computing_cell_refinement       FEBO
_computing_data_collection       'FEBO Software (Belletti, 1993)'
_computing_data_reduction        FEBO
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and SCHAKAL99 (Keller, 1999)'
_computing_publication_material  SHELX97-L
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Philips PW 1100'
_diffrn_measurement_method       '\w/2\q 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  0.0123
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7836
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0.02
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al. (1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         7823
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0616P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                5202
_reflns_number_total             7823
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt00862j1.cif
_cod_data_source_block           FS174
_cod_depositor_comments
;Adding full bibliography for 7034967--7034969.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               7034968