A Chiral Bicyclic 1-Acetoxy Phosphonamide
Blazis, Vincent J.; Koeller, Kevin J.; Rath, Nigam P.; Spilling, Christopher D.; Acta Crystallographica Section C 51 (1995) 86–88; doi:10.1107/S0108270194007948

data_2010382
_publ_section_title
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 A Chiral Bicyclic 1-Acetoxy Phosphonamide
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              86
_journal_page_last               88
_journal_paper_doi               10.1107/S0108270194007948
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C23 H45 N2 O3 P'
_chemical_formula_sum            'C23 H45 N2 O3 P'
_chemical_formula_weight         428.6
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.970(2)
_cell_length_b                   14.049(3)
_cell_length_c                   19.013(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      10
_cell_measurement_theta_min      8.75
_cell_volume                     2663.1(10)
_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  0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5622
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      1.069
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.36
_refine_diff_density_min         0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.2
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3209
_refine_ls_R_factor_obs          0.0495
_refine_ls_shift/esd_max         0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0010F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0593
_reflns_number_observed          3209
_reflns_number_total             4152
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            hu1102.cif
_cod_data_source_block           hu1102_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)+0.0010F^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)+0.0010F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2010382