Bis(acetonitrile-κ<i>N</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')platinum(II) bis(perchlorate)
Ha, Kwang; Acta Crystallographica Section E 66 (2010) m389–; doi:10.1107/S1600536810008299

data_2225650
_publ_section_title
;
 Bis(acetonitrile-\k<i>N</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')platinum(II)
 bis(perchlorate)
;
_journal_coeditor_code           PK2230
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m389
_journal_paper_doi               10.1107/S1600536810008299
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pt (C2 H3 N)2 (C12 H8 N2)] (Cl O4)2'
_chemical_formula_moiety         'C16 H14 N4 Pt 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C16 H14 Cl2 N4 O8 Pt'
_chemical_formula_weight         656.30
_chemical_name_systematic
;
Bis(acetonitrile-\k<i>N</i>)(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')platinum(II) bis(perchlorate)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1407(5)
_cell_length_b                   11.7822(7)
_cell_length_c                   18.3215(11)
_cell_measurement_reflns_used    3403
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.22
_cell_volume                     1973.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11860
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.437
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.763413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1256
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_refine_diff_density_min         -1.817
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2043
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                1540
_reflns_number_total             2043
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pk2230.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 
;
_cod_database_code               2225650
_cod_database_fobs_code          2225650