On the many roles of NH3 ligands in mono- and multinuclear complexes of platinum
Miguel, Pablo J. Sanz; Roitzsch, Michael; Yin, Lu; Lax, Patrick M.; Holland, Lars; Krizanovic, Olga; Lutterbeck, Matthias; Schürmann, Markus; Fusch, Edda C.; Lippert, Bernhard; Dalton Transactions  (2009) 10774–10786; doi:10.1039/b916537a

data_7002977
_publ_section_title
;
 On the many roles of NH3 ligands in mono- and multinuclear complexes
 of platinum
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              10774
_journal_page_last               10786
_journal_paper_doi               10.1039/b916537a
_journal_year                    2009
_chemical_formula_sum            'C12 H14 Cl N3 O3 Pt'
_chemical_formula_weight         478.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 107.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.305(4)
_cell_length_b                   6.900(3)
_cell_length_c                   16.059(5)
_cell_measurement_temperature    170(2)
_cell_volume                     1409.0(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3076
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    10.158
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_F_000             904
_refine_diff_density_max         4.759
_refine_diff_density_min         -5.071
_refine_diff_density_rms         0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.937
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_obs          0.0526
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1407
_refine_ls_wR_factor_obs         0.1235
_reflns_number_observed          1732
_reflns_number_total             2498
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b916537a.txt
_cod_data_source_block           314a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0898P)^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^)+(0.0898P)^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               7002977