<i>myo</i>-Inositol 1,3,5-Bicyclic Phosphate
Neidle, Stephen; Gaffney, Piers R.J.; Reese, Colin B.; Acta Crystallographica Section C 54 (1998) 1191–1192; doi:10.1107/S0108270197017435

data_2007506
_publ_section_title
;
 <i>myo</i>-Inositol 1,3,5-Bicyclic Phosphate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1191
_journal_page_last               1192
_journal_paper_doi               10.1107/S0108270197017435
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C6 H9 O7 P'
_chemical_formula_weight         224.10
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.150(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2892(6)
_cell_length_b                   9.0724(5)
_cell_length_c                   9.5328(12)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     798.76(12)
_computing_cell_refinement       MADNESS
_computing_data_collection       'MADNESS (Pflugrath  & Messerschmidt, 1990)'
_computing_data_reduction        MADNESS
_computing_molecular_graphics    'ORTEX (McArdle, 1993) '
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3136
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.576
_refine_ls_goodness_of_fit_obs   0.609
_refine_ls_hydrogen_treatment    'H atoms freely refined with U~iso~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.576
_refine_ls_restrained_S_obs      0.609
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_obs          .0387
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1222P)^2^+0.4645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0978
_refine_ls_wR_factor_obs         .0927
_reflns_number_observed          989
_reflns_number_total             1194
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1164.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1222P)^2^+0.4645P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1222P)^2^+0.4645P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007506