Structure of iproniazid phosphate
Okabe, N.; Fukuda, H.; Nakamura, T.; Acta Crystallographica Section C 49 (1993) 1677–1678; doi:10.1107/S010827019300304X

data_2001407
_publ_section_title
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 Structure of iproniazid phosphate
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1677
_journal_page_last               1678
_journal_paper_doi               10.1107/S010827019300304X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C9 H14 N3 O 1+, H2 O4 P 1-'
_chemical_formula_sum            'C9 H16 N3 O5 P'
_chemical_formula_weight         277.22
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                94.110(10)
_cell_angle_beta                 98.840(10)
_cell_angle_gamma                116.556(8)
_cell_formula_units_Z            2
_cell_length_a                   9.0360(10)
_cell_length_b                   10.0940(10)
_cell_length_c                   7.8868(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      20.75
_cell_measurement_theta_min      18.6
_cell_volume                     627.74(13)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3050
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        2.02
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  1.10
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.39
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2088
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          2088
_reflns_number_total             2869
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oh1009.cif
_cod_data_source_block           oh1009_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/[\s^2^(F~o~^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/[\s^2^(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        627.70(10)
_cod_database_code               2001407