Guanidinium Hydrogen Squarate
Tsonko Kolev; Hans Preut; Paul Bleckmann; Valentina Radomirska; Acta Crystallographica Section C 53 (1997) 805–807; doi:10.1107/S0108270197001182

data_2006226
_publ_contact_author
;       Dr. Hans Preut
        Fachbereich Chemie
        Universit\"at Dortmund
        Otto-Hahn-Str. 6
        44221 Dortmund
        Germany
;
_publ_section_title
;
 Guanidinium Hydrogen Squarate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              805
_journal_page_last               807
_journal_paper_doi               10.1107/S0108270197001182
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C H6 N3 + , C4 H O4 -'
_chemical_formula_sum            'C5 H7 N3 O4'
_chemical_formula_weight         173.14
_chemical_melting_point          580
_chemical_name_common            'guanidinium hydrogen squarate'
_chemical_name_systematic
;
 ?
;
_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                 102.97(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.960(4)
_cell_length_b                   20.536(11)
_cell_length_c                   8.146(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      7.2
_cell_volume                     1460.6(13)
_computing_cell_refinement       'Siemens R3m/V software'
_computing_data_collection       'Siemens R3m/V software'
_computing_data_reduction        'Siemens R3m/V software'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL93, PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Siemens R3m/V'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3302
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        '< 5'
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_F_000             720
_exptl_crystal_size_max          1.18
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.239
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.988
_refine_ls_goodness_of_fit_obs   1.171
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.191
_refine_ls_restrained_S_obs      1.164
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_obs          .0562
_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^)+(0.1026P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1983
_refine_ls_wR_factor_obs         .1528
_reflns_number_observed          1681
_reflns_number_total             2588
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1154.cif
_cod_data_source_block           nic412
_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^)+(0.1026P)^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^)+(0.1026P)^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        1460.6(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006226