Structure of a chiral monocyclic phosphonamide
Koeller, K. J.; Rath, N. P.; Spilling, C. D.; Acta Crystallographica Section C 49 (1993) 1199–1201; doi:10.1107/S0108270192013003

data_2001639
_publ_section_title
;
 Structure of a chiral monocyclic phosphonamide
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1199
_journal_page_last               1201
_journal_paper_doi               10.1107/S0108270192013003
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C19 H25 N2 O P'
_chemical_formula_weight         328.4
_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                92.73(4)
_cell_angle_beta                 105.81(3)
_cell_angle_gamma                92.00(4)
_cell_formula_units_Z            2
_cell_length_a                   9.098(4)
_cell_length_b                   9.798(5)
_cell_length_c                   10.815(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     925.4(8)
_diffrn_measurement_device       'Siemens R3m/v'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5736
_diffrn_reflns_theta_max         30
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       Rectangular
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.27
_refine_ls_goodness_of_fit_obs   1.33
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3305
_refine_ls_R_factor_obs          0.0562
_refine_ls_shift/esd_max         0.043
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0009F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0628
_reflns_number_observed          3305
_reflns_number_total             5418
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            st1036.cif
_cod_data_source_block           st1036_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0009F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0009F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        925.5(7)
_cod_database_code               2001639