Structure determination of a monohydrated piperazinium hydrogenphosphate
Riou, D.; Loiseau, T.; Ferey, G.; Acta Crystallographica Section C 49 (1993) 1237–1238; doi:10.1107/S0108270193000496

data_2001656
_publ_section_title
;
 Structure determination of a monohydrated piperazinium
 hydrogenphosphate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1237
_journal_page_last               1238
_journal_paper_doi               10.1107/S0108270193000496
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         ' C4 H12 N2 2+ , H O4 P 2- , H2 O'
_chemical_formula_structural     '(N2 C4 H12) (H P O4) (H2 O)'
_chemical_formula_sum            'C4 H15 N2 O5 P'
_chemical_formula_weight         202.16
_chemical_name_common
'Hydrogenophosphate of piperazinium monohydrated'
_chemical_name_systematic
' Hydrogenophosphate of piperazinium monohydrated'
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 114.300(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.4176(9)
_cell_length_b                   12.296(2)
_cell_length_c                   12.215(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     878.5(2)
_computing_cell_refinement       'STOE Dif4'
_computing_data_collection       'STOE Dif4'
_computing_data_reduction        'STOE Redu4'
_computing_structure_refinement  'Shelx76 (Sheldrick, 1976)'
_computing_structure_solution    'Shelxs86 (Sheldrick, 1985), option TREF '
_diffrn_ambient_temperature      293
_diffrn_measurement_device       ' STOE Siemens AED2'
_diffrn_measurement_method       \w/-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Fine focus Siemens Mo X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4232
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.06
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     ' none '
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     155
_refine_ls_number_reflns         891
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma, w = 2.0811/[\s^2^(F)+0.0002F^2^]'
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          891
_reflns_number_total             4232
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            du1011.cif
_cod_data_source_block           po4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_matrix_type' value 'Full' changed to 'full' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_matrix_type' value 'Full' changed to 'full' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        878.5(3)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        ' C4 H15 N2 O5 P '
_cod_database_code               2001656