1<small>D</small>-1,2,5,6-Tetra-<i>O</i>-methyl-3,4-di-<i>O</i>-phosphinoyl-<i>chiro</i>-inositol 2.5-hydrate
Gainsford, Graeme J.; Lensink, Cornelis; Falshaw, Andrew; Acta Crystallographica Section E 62 (2006) o2099–o2101; doi:10.1107/S1600536806015029

data_2208903
_publ_section_title
;1<small>D</small>-1,2,5,6-Tetra-<i>O</i>-methyl-3,4-di-<i>O</i>-phosphinoyl-<i>chiro</i>-inositol
 2.5-hydrate
;
_journal_coeditor_code           HG2027
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2099
_journal_page_last               o2101
_journal_paper_doi               10.1107/S1600536806015029
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C34 H38 O8 P2, 2.5H2 O'
_chemical_formula_sum            'C34 H43 O10.5 P2'
_chemical_formula_weight         680.62
_chemical_name_systematic
;
1D-1,2,5,6-Tetra-O-methyl-3,4-di-O-phosphinoyl-chiro-inositol 2.5-hydrate
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.115(5)
_cell_length_b                   13.115(5)
_cell_length_c                   39.441(15)
_cell_measurement_reflns_used    6000
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.84
_cell_volume                     6784(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      168(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.731
_diffrn_measured_fraction_theta_max 0.731
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2445
_diffrn_reflns_av_sigmaI/netI    0.4078
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22268
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.313
_refine_ls_abs_structure_details 'Flack (1983), 783 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.061(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         4694
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.2560
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0828P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                1666
_reflns_number_total             4694
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2027.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'P4abw 2nw'
_cod_original_sg_symbol_H-M      'P41 21 2'
_cod_database_code               2208903
_cod_database_fobs_code          2208903