Bis[<i>N</i>-methylphenazinium(1+)] Tetranitropalladate(II)
Namgung, Hae; Kim, Seung-Bin; Suh, Il-Hwan; Acta Crystallographica Section C 54 (1998) 612–614; doi:10.1107/S0108270197007208

data_2007288
_publ_section_title
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 Bis[<i>N</i>-methylphenazinium(1+)] Tetranitropalladate(II)
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              612
_journal_page_last               614
_journal_paper_doi               10.1107/S0108270197007208
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C13 H11 N2)2 , [Pd (N O2)4]'
_chemical_formula_moiety         '2(C13 H11 N2),[Pd (N O2)4]'
_chemical_formula_sum            'C26 H22 N8 O8 Pd'
_chemical_formula_weight         680.92
_chemical_name_systematic
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Bis(N-Methylphenazinium)tetranitropalladate(II)
;
_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           SHELXL93
_cell_angle_alpha                90.00
_cell_angle_beta                 94.14(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.898(4)
_cell_length_b                   8.807(2)
_cell_length_c                   14.189(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.46
_cell_measurement_theta_min      11.91
_cell_volume                     1358.3(6)
_computing_cell_refinement       SDP-Plus
_computing_data_collection       'SDP-Plus (B.A. Frenz & Associates, Inc, 1983)'
_computing_data_reduction        SDP-Plus
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'ENRAF-NONIUS CAD4-diffractometer'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2383
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        -0.0464
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type
'integration (B.A. Frenz & Associates Inc, 1983)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    x-ray
_exptl_crystal_description       tablet
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_obs   1.253
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_restrained_S_obs      1.253
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_obs          .0293
_refine_ls_shift/esd_max         '< 0.001'
_refine_ls_shift/esd_mean        '< 0.001'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0164P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0617
_refine_ls_wR_factor_obs         .0577
_reflns_number_observed          1683
_reflns_number_total             2383
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1144.cif
_cod_data_source_block           ta1144
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0164P)^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^)+(0.0164P)^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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007288