<i>N</i>,<i>N</i>'-Diphenylguanidinium Hydrogenselenite Monohydrate
Paixão, J. A.; Matos Beja, A.; Ramos Silva, M.; de Matos Gomes, E.; Martín-Gil, J.; Martín-Gil, F.J.; Acta Crystallographica Section C 53 (1997) 1113–1115; doi:10.1107/S0108270197004472

data_2006418
_publ_section_title
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 <i>N</i>,<i>N</i>'-Diphenylguanidinium Hydrogenselenite Monohydrate
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1113
_journal_page_last               1115
_journal_paper_doi               10.1107/S0108270197004472
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C13 H14 N3 1+,H Se O3 1-, H2 O'
_chemical_formula_structural     '(C13 H14 N3) (H Se O3) (H2 O)'
_chemical_formula_sum            'C13 H17 N3 O4 Se'
_chemical_formula_weight         358.26
_chemical_name_systematic
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N,N'-Diphenylguanidinium hydrogenselenite monohydrate
;
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3600(10)
_cell_length_b                   19.272(2)
_cell_length_c                   12.604(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      9.8
_cell_volume                     1541.6(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'SDP-Plus (Frenz, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'profile data from \w--2\q scans'
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6572
_diffrn_reflns_theta_max         35.0
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.454
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .421
_refine_diff_density_min         -.342
_refine_ls_extinction_coef       0.0048(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_obs          .0305
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0194P)^2^+1.3453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0813
_refine_ls_wR_factor_obs         .0620
_reflns_number_observed          1844
_reflns_number_total             3157
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1285.cif
_cod_data_source_block           dpgse
_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^)+(0.0194P)^2^+1.3453P] 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^)+(0.0194P)^2^+1.3453P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006418