Bis(phenylguanidinium) carbonate monohydrate
Kolev, Tsonko; Todorov, Todor; Petrova, Rosica; Acta Crystallographica Section E 58 (2002) o111–o113; doi:10.1107/S160053680102178X

data_2200925
_publ_section_title
;
 Bis(phenylguanidinium) carbonate monohydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o111
_journal_page_last               o113
_journal_paper_doi               10.1107/S160053680102178X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         '2C7 H10 N3 1+, C O3 2-, H2 O'
_chemical_formula_sum            'C15 H22 N6 O4'
_chemical_formula_weight         350.39
_chemical_melting_point          '417-419K with decomposition'
_chemical_name_systematic        'Bis phenylguanidinium carbonate monohydrate'
_chemical_temperature_decomposition 418.0(10)
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 125.98(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.527(3)
_cell_length_b                   10.648(5)
_cell_length_c                   13.081(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.93
_cell_measurement_theta_min      17.94
_cell_volume                     1750.1(12)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DATARED (Vasilev, unpublished)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .949
_diffrn_measured_fraction_theta_max .949
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_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     .71073
_diffrn_reflns_av_R_equivalents  .0330
_diffrn_reflns_av_sigmaI/netI    .0371
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8538
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0.8%
_diffrn_standards_interval_count 500
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.3298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             744
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .19
_refine_diff_density_max         .168
_refine_diff_density_min         -.214
_refine_ls_extinction_coef       none
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          .0781
_refine_ls_R_factor_gt           .0414
_refine_ls_shift/su_max          .013
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.1716P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1097
_refine_ls_wR_factor_ref         .1261
_reflns_number_gt                2691
_reflns_number_total             4209
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6122.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '417-419K with decomposition'. The value was changed to '418.0(10)' -
the average value was taken and precision was estimated.

Adriana Daskevic, 2011-06-14

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 
;
_cod_original_cell_volume        1750.1(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200925
_cod_database_fobs_code          2200925