New Steric Hindrance Approach Employing the Hybrid Ligand 2-Aminomethylpiperidine for Diminishing Dynamic Motion Problems of Platinum Anticancer Drug Adducts Containing Guanine Derivatives
Hing C. Wong; Raymond Coogan; Francesco P. Intini; Giovanni Natile; Luigi G. Marzilli; Inorganic Chemistry 38 (1999) 777–787; doi:10.1021/ic980987u

data_4321791
_publ_section_title
;
 New Steric Hindrance Approach Employing the Hybrid Ligand
 2-Aminomethylpiperidine for Diminishing Dynamic Motion Problems of
 Platinum Anticancer Drug Adducts Containing Guanine Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              777
_journal_page_last               787
_journal_paper_doi               10.1021/ic980987u
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C9 H16.33 N2 O4.67 Re S2'
_chemical_formula_weight         477.56
_chemical_name_common            'syn-ReO(PACAH2) 0.67H2O'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   10.6811(2)
_cell_length_b                   10.9709(2)
_cell_length_c                   37.5134(5)
_cell_measurement_reflns_used    28049
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2
_cell_volume                     4395.87(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       omega
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            28049
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    8.590
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(5)
_refine_ls_extinction_coef       0.00045(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.992
_refine_ls_goodness_of_fit_obs   1.004
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         10290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_restrained_S_obs      1.004
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_obs          0.0248
_refine_ls_shift/esd_max         -0.927
_refine_ls_shift/esd_mean        0.045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0453
_refine_ls_wR_factor_obs         0.0443
_reflns_number_observed          9617
_reflns_number_total             10290
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980987u_2.cif
_cod_data_source_block           p212121
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321791