Synthesis of platinum(II)‒piroxicam compounds. Crystal structure of trans-dichloro(η2-ethene)(piroxicam)platinum(II) ‡
Di Leo, Daniela; Berrettini, Francesco; Cini, Renzo; Journal of the Chemical Society, Dalton Transactions  (1998) 1993–; doi:10.1039/a709280f

data_7028074
_publ_section_title
;
 Synthesis of platinum(II)--piroxicam compounds. Crystal structure of
 trans-dichloro(\h2-ethene)(piroxicam)platinum(II)&#x200A;&#x2021;
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_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1993
_journal_paper_doi               10.1039/a709280f
_journal_year                    1998
_chemical_formula_sum            'C20 H20 Cl2 N3 O4 Pt S'
_chemical_formula_weight         664.39
_chemical_name_common            trans-[PtCl2(h2-C2H4)(Hpir)]x0.5C6H6
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     PATTERSON
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                87.920(10)
_cell_angle_beta                 83.920(10)
_cell_angle_gamma                79.570(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9290(10)
_cell_length_b                   11.3950(10)
_cell_length_c                   14.948(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      10
_cell_volume                     1154.0(3)
_computing_cell_refinement       'SIEMENS XSCANS'
_computing_data_collection       'SIEMENS XSCANS'
_computing_data_reduction        'SIEMENS XSCANS'
_computing_molecular_graphics    'XPMA-ZORTEP (Zsolnai, 1994)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'SIEMENS P4'
_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  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4435
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        'no appreciable decay'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.49
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.354
_refine_diff_density_min         -2.941
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment
;
H(16), H(17) and ethene free, all others free to ride
on the atoms to which they are bound
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4069
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_obs          0.0419
_refine_ls_shift/esd_max         0.126
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0767P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1119
_refine_ls_wR_factor_obs         0.1019
_reflns_number_observed          3533
_reflns_number_total             4071
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            F709280sup1.cif
_cod_data_source_block           ptpiret2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0767P)^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^)+(0.0767P)^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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom + difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1154.0(2)
_cod_original_sg_symbol_H-M      'P(-1), no. 2'
_cod_database_code               7028074