2,2':6',2''-Terpyridine(1-methylimidazole-<i>N</i>^3^)platinum(II) Perchlorate Acetonitrile Solvate
Roszak, A. W.; Clement, O.; Buncel, E.; Acta Crystallographica Section C 52 (1996) 1645–1648; doi:10.1107/S0108270196001370

data_2005121
_publ_contact_author             'Aleksander W. Roszak'
_publ_section_title
;
 2,2':6',2''-Terpyridine(1-methylimidazole-<i>N</i>^3^)platinum(II)
 Perchlorate Acetonitrile Solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1645
_journal_page_last               1648
_journal_paper_doi               10.1107/S0108270196001370
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pt(C15 H11 N3)(C4 H6 N2)](Cl O4)2 , C2 H3 N'
_chemical_formula_moiety         'C19 H17 N5 Pt, 2(Cl O4), C2 H3 N'
_chemical_formula_structural
;
[Pt(C~15~H~11~N~3~)(C~4~H~6~N~2~)](ClO~4~)~2~.C~2~H~3~N
;
_chemical_formula_sum            'C21 H20 Cl2 N6 O8 Pt'
_chemical_formula_weight         750.42
_chemical_name_common            '[Pt(tpy)(MeIm)](ClO4)2.CH3CN'
_chemical_name_systematic
;
2,2':6',2''-Terpyridine(1-methylimidazole)platinum(II) Perchlorate
Acetonitrile Solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.97(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.754(4)
_cell_length_b                   11.468(4)
_cell_length_c                   15.084(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     2577.2(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XTAL3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5834
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        '3 variation'
_diffrn_standards_interval_time  '60 min.'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.71
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.840
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.006
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    'H atoms riding, C-H = 0.93--0.96\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         0.022
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0636P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1239
_refine_ls_wR_factor_obs         0.0939
_reflns_number_observed          2923
_reflns_number_total             5615
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1115.cif
_cod_data_source_block           bun2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0636P)^2^] 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^)+(0.0636P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2577.2(12)
_cod_original_sg_symbol_H-M      'P 21 /c'
_cod_database_code               2005121
_cod_database_fobs_code          2005121