A potassium‒18-crown-6 salt of a cyclic <i>myo</i>-inositol phosphate
Kumara Swamy, K. C.; Kumaraswamy, Sudha; Acta Crystallographica Section C 57 (2001) 1147–1148; doi:10.1107/S0108270101011222

data_2012245
_publ_section_title
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 A potassium--18-crown-6 salt of a cyclic <i>myo</i>-inositol phosphate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1147
_journal_page_last               1148
_journal_paper_doi               10.1107/S0108270101011222
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[K (C12 H24 O6)] (C14 H12 O9 P), 3 H2 O1'
_chemical_formula_moiety         'C12 H24 K1 O6 1+, C14 H12 O9 P, 3 H2 O1'
_chemical_formula_sum            'C26 H42 K O18 P'
_chemical_formula_weight         712.67
_chemical_melting_point          378.0(10)
_chemical_name_systematic
;
2-benzoyl-1,3,5-O-methylidyneinositol 4,6-cyclophosphate, potassium-
18-crown-6 salt
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.146(2)
_cell_length_b                   10.9380(16)
_cell_length_c                   18.965(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      9.5
_cell_volume                     3343.1(18)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz, 1985)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .940
_diffrn_measured_fraction_theta_max .940
_diffrn_measurement_device_type  'Enraf-Nonius MACH3'
_diffrn_measurement_method       'Profile data from \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0
_diffrn_reflns_av_sigmaI/netI    .0759
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5867
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .284
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block cut from needle'
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         .53
_refine_diff_density_min         -.31
_refine_ls_extinction_coef       .0019(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          .1242
_refine_ls_R_factor_gt           .0588
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w 1/[\s^2^(Fo^2^)+(0.075P)^2^+3.92P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1981
_reflns_number_gt                2662
_reflns_number_total             5867
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1456.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '377--379K' was changed to
'378.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '377--379K' was changed to
'378.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012245