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

data_2001822
_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 P O3 1- '
_chemical_formula_structural     '(CH3)2 CH NH3 1+, HPO3H 1-'
_chemical_formula_sum            'C3 H12 N O3 P'
_chemical_formula_weight         141.107
_chemical_name_systematic
;
isopropylammonium monohydrogen-phosphite
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   8.125(9)
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_cell_length_c                   7.172(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.80
_cell_measurement_theta_min      8.50
_cell_volume                     738.7(14)
_computing_cell_refinement       'Nonius CAD4 software 1977'
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_computing_molecular_graphics    'Struplo System'
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_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Ag K\a'
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_reduction_process 'SDP system'
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.167
_exptl_crystal_colour            colourless
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_exptl_crystal_description       'short prism'
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_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         .498
_refine_diff_density_min         .359
_refine_ls_goodness_of_fit_all   .536
_refine_ls_goodness_of_fit_obs   .536
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         1073
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .043
_refine_ls_R_factor_obs          .043
_refine_ls_shift/esd_max         .04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .045
_refine_ls_wR_factor_obs         .045
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            pa1023.cif
_cod_data_source_block           averbuch-pouchot_structure_2_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        739(2)
_cod_database_code               2001822