A pentaerythritol-derived spirodiphosphonate
Elnagar, Hassan Y.; Ranken, Paul F.; Fronczek, Frank R.; Acta Crystallographica Section C 56 (2000) 905–906; doi:10.1107/S0108270100006181

data_2011076
_publ_section_title
;
 A pentaerythritol-derived spirodiphosphonate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              905
_journal_page_last               906
_journal_paper_doi               10.1107/S0108270100006181
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C7 H14 O6 P2'
_chemical_formula_sum            'C7 H14 O6 P2'
_chemical_formula_weight         256.1
_chemical_melting_point          520.5(15)
_chemical_name_systematic
;
2,4,8,10-tetraoxa-3,9-diphosphaspiro[5,5]undecane,
3,9,-dimethyl-3,9-dioxide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.517(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4560(14)
_cell_length_b                   5.5761(9)
_cell_length_c                   11.9512(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      11.4
_cell_volume                     1093.2(2)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIFGEN in MolEN (Fair, 1990)'
_computing_structure_refinement  'LSFM in MolEN (Fair, 1990)'
_computing_structure_solution    'SIR (Burla et al., 1989)'
_diffrn_ambient_temperature      100
_diffrn_measurement_device       'Enraf Nonius CAD4 (with Oxford Cryostream)'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         sealed_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6104
_diffrn_reflns_theta_max         35.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        .5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .404
_exptl_absorpt_correction_T_max  .849
_exptl_absorpt_correction_T_min  .828
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             536
_exptl_crystal_size_max          .57
_exptl_crystal_size_mid          .55
_exptl_crystal_size_min          .42
_refine_diff_density_max         .64
_refine_diff_density_min         -.57
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_coef       '8(2) x 10^-7^'
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_all   1.983
_refine_ls_goodness_of_fit_ref   1.911
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2137
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          .034
_refine_ls_R_factor_gt           .031
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     '4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .047
_refine_ls_wR_factor_ref         .047
_reflns_number_gt                1915
_reflns_number_total             2232
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bk1533.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '519-522 K' was changed to
'520.5(15)' - the average value was taken and precision was
estimated.

'_atom_site_thermal_displace_type' tag value 'Uij' was
replaced with 'Uani' value 8 times.

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 '519-522 K' was changed to
'520.5(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1093.2(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011076
_cod_database_fobs_code          2011076