Phenathridinium hydrogenselenate monohydrate
Slouf, Miroslav; Cisarova, Ivana; Acta Crystallographica Section C 55 (1999) IUC9900003–; doi:10.1107/S0108270199099874

data_2008182
_publ_section_title
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 Phenathridinium hydrogenselenate monohydrate
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900003
_journal_paper_doi               10.1107/S0108270199099874
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C13 H10 N 1+, H Se O4 1-, H2 O'
_chemical_formula_moiety         'C13 H10 N, H Se O4, H2 O'
_chemical_formula_sum            'C13 H13 N O5 Se'
_chemical_formula_weight         342.20
_chemical_name_common            'phenanthridine hydrogenselenate monohydrate'
_chemical_name_systematic
'9-azaphenathrenium(1+) hydrogenselenate(1-) monohydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                115.96(5)
_cell_angle_beta                 90.89(3)
_cell_angle_gamma                107.84(7)
_cell_formula_units_Z            2
_cell_length_a                   7.242(7)
_cell_length_b                   10.010(7)
_cell_length_c                   10.962(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     669.6(10)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software'
_computing_data_reduction        'JANA98 (Petricek & Dusek, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'background peak background'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.002
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2364
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   spherical
_exptl_absorpt_process_details   'JANA98 (Petricek & Dusek, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.293
_refine_diff_density_min         -1.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1135P)^2^+0.1516P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.148
_reflns_number_gt                2067
_reflns_number_total             2363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0076.cif
_cod_data_source_block           qa0076
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1135P)^2^+0.1516P] 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^)+(0.1135P)^2^+0.1516P] 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        669.6(9)
_cod_database_code               2008182