Polymeric methylenebis(diphenylphosphine oxide) hydrogen triiodide
Boraei, Ahmed A.; du Mont, Wolf-W.; Ruthe, Frank; Jones, Peter G.; Acta Crystallographica Section C 58 (2002) o318–o320; doi:10.1107/S0108270102005930

data_2012733
_publ_section_title
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 Polymeric methylenebis(diphenylphosphine oxide) hydrogen triiodide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o318
_journal_page_last               o320
_journal_paper_doi               10.1107/S0108270102005930
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C25 H22 O2 P2 , H + , I3 -'
_chemical_formula_sum            'C25 H23 I3 O2 P2'
_chemical_formula_weight         798.07
_chemical_name_systematic
;
Polymeric methylenebis(diphenylphosphine oxide) hydrogen triiodide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                110.852(2)
_cell_angle_beta                 93.855(2)
_cell_angle_gamma                96.043(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1284(8)
_cell_length_b                   11.8155(10)
_cell_length_c                   12.5299(10)
_cell_measurement_reflns_used    10022
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1384.6(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16933
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    3.521
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.65
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         8330
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.054P)^2^+0.832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.089
_refine_ls_wR_factor_ref         0.093
_reflns_number_gt                6921
_reflns_number_total             8330
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1492.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1384.61(19)
_cod_database_code               2012733
_cod_database_fobs_code          2012733