(6,7-Dimethyl-2,3-di-2-pyridylquinoxaline)bis(3-methylpyridine)platinum(II) bis(hexafluorophosphate) acetone solvate 0.5-hydrate
Rotondo, Archimede; Acta Crystallographica Section C 62 (2006) m19–m21; doi:10.1107/S0108270105040163

data_2014376
_publ_section_title
;
 (6,7-Dimethyl-2,3-di-2-pyridylquinoxaline)bis(3-methylpyridine)platinum(II)
 bis(hexafluorophosphate) acetone solvate 0.5-hydrate
;
_journal_coeditor_code           RB1020
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m19
_journal_page_last               m21
_journal_paper_doi               10.1107/S0108270105040163
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Pt (C20 H16 N4) (C6 H7 N)2] (P F6)2, C3 H6 O, 0.5H2 O'
_chemical_formula_moiety         'C32 H30 N6 Pt 2+, , 2F6 P -, C3 H6 O, 0.5H2 O'
_chemical_formula_sum            'C35 H37 F12 N6 O1.5 P2 Pt'
_chemical_formula_weight         1050.735
_chemical_name_systematic
;
(6,7-Dimethyl-2,3-di-2-pyridylquinoxaline)bis(3-methylpyridine)platinum(II)
bis(hexafluorophosphate) acetone solvate 0.5-hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.620(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.815(3)
_cell_length_b                   13.105(3)
_cell_length_c                   32.039(7)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.54
_cell_measurement_theta_min      3.87
_cell_volume                     4093.6(18)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1993)'
_computing_data_reduction        'XPREPW (Bruker, 1997)'
_computing_molecular_graphics    'XPW (Bruker, 1997)'
_computing_publication_material
'PARST97 (Nardelli, 1995) and WinGX-PC (Version 1.6.4.05; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            9390
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        6.77
_diffrn_standards_interval_count 196
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.599
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.708
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7214
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_gt           0.067
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.023P)^2^+10.6011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                3904
_reflns_number_total             7214
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rb1020.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014376