(Dimethyl sulfoxide-<i>S</i>)methyl(1,10-phenanthroline-<i>N</i>,<i>N</i>')platinum(II) Hexafluorophosphate
Bruno, G.; Nicolò, F.; Scopelliti, R.; Arena, G.; Acta Crystallographica Section C 52 (1996) 827–829; doi:10.1107/S0108270195013394

data_2004791
_publ_section_title
;(Dimethyl
 sulfoxide-<i>S</i>)methyl(1,10-phenanthroline-<i>N</i>,<i>N</i>')platinum(II)
 Hexafluorophosphate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              827
_journal_page_last               829
_journal_paper_doi               10.1107/S0108270195013394
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pt1 (C1 H3)(C2 H6 O1 S1)(C12 H8 N2)] P1 F6'
_chemical_formula_moiety         'C15 H17 N2 O Pt S , P F6'
_chemical_formula_sum            'C15 H17 F6 N2 O P Pt S'
_chemical_formula_weight         613.43
_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_type_scat_source           IntTabIV
_cell_angle_alpha                61.840(10)
_cell_angle_beta                 88.74(2)
_cell_angle_gamma                84.590(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5690(10)
_cell_length_b                   11.557(2)
_cell_length_c                   12.158(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6.5
_cell_volume                     933.2(3)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0109
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4304
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.781
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type
'semi-empirical via \y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_meas      2.180
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.63
_refine_ls_extinction_coef       3E-4(2)
_refine_ls_extinction_method
'as free variable in the least-squares refinement; SHELXL93'
_refine_ls_goodness_of_fit_obs   1.017
_refine_ls_hydrogen_treatment
'H atoms were placed at calculated positions (U = 0.08 \%A^2^)'
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3043
_refine_ls_R_factor_obs          0.0213
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^) + 0.0109(F~o~^2^ + 2F~c~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0497
_reflns_number_observed          3043
_reflns_number_total             3684
_reflns_observed_criterion       F>=7\s(F)
_cod_data_source_file            na1193.cif
_cod_data_source_block           na1193a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~^2^) +
0.0109(F~o~^2^ + 2F~c~^2^)]' 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^(F~o~^2^) + 0.0109(F~o~^2^ + 2F~c~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004791