Isopropylammonium dihydrogenmonophosphate and isopropylammonium monohydrogenphosphite
Averbuch-Pouchot, M.-T.; Acta Crystallographica Section C 49 (1993) 813–815; doi:10.1107/S0108270192010898

data_2001821
_publ_section_title
;
 Isopropylammonium dihydrogenmonophosphate and isopropylammonium
 monohydrogenphosphite
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              813
_journal_page_last               815
_journal_paper_doi               10.1107/S0108270192010898
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C3 H10 N 1+, H2 O4 P 1- '
_chemical_formula_structural     '(CH3)2CHNH3 1+, H2PO4 1-'
_chemical_formula_sum            'C3 H12 N O4 P'
_chemical_formula_weight         157.11
_chemical_name_systematic
;
Isopropylammonium-dihydrogen-monophosphate
;
_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                90.00
_cell_angle_beta                 109.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.769(2)
_cell_length_b                   15.390(10)
_cell_length_c                   8.504(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      11.0
_cell_volume                     712.0(6)
_computing_cell_refinement       'Nonius CAD4 software 1977'
_computing_data_collection       'Nonius CAD4 software 1977'
_computing_data_reduction        SDP
_computing_molecular_graphics    'Struplo System'
_computing_publication_material  SDP
_computing_structure_refinement  SDP
_computing_structure_solution    MULTAN
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2252
_diffrn_reflns_reduction_process 'SDP system'
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.344
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       'stout prism'
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         .190
_refine_diff_density_min         .177
_refine_ls_goodness_of_fit_obs   .390
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .048
_refine_ls_R_factor_obs          .025
_refine_ls_shift/esd_max         .03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .027
_reflns_number_observed          2252
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            pa1023.cif
_cod_data_source_block           averbuch-pouchot_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        712.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2001821