Pentane-1,5-bisphosphonic acid
McLauchlan, Craig C.; Ziegler, Amanda J.; Herlinger, Albert W.; Acta Crystallographica Section E 61 (2005) o1359–o1361; doi:10.1107/S1600536805011207

data_2205648
_publ_section_title
;
 Pentane-1,5-bisphosphonic acid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1359
_journal_page_last               o1361
_journal_paper_doi               10.1107/S1600536805011207
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C5 H14 O6 P2'
_chemical_formula_moiety         'C5 H14 O6 P2'
_chemical_formula_sum            'C5 H14 O6 P2'
_chemical_formula_weight         232.10
_chemical_melting_point          426(1)
_chemical_name_common
;
1,5-Pentylenebisphosphonic Acid
;
_chemical_name_systematic
;
Pentane-1,5-bisphosphonic acid
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.463(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4776(9)
_cell_length_b                   10.7072(12)
_cell_length_c                   10.0023(11)
_cell_measurement_reflns_used    2233
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9994
_cell_measurement_theta_min      4.3199
_cell_volume                     1001.21(19)
_computing_cell_refinement       'CrysAlisRED (Oxford, 2005)'
_computing_data_collection       'CrysAlisCCD (Oxford, 2005)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur3 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5150
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.33
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.94964
_exptl_absorpt_correction_T_min  0.85793
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Analytical numerical absorption correction using a multifaceted crystal model
based on expressions derived by Clark & Reid (1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.20780
_exptl_crystal_size_mid          0.12682
_exptl_crystal_size_min          0.06171
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0522P)^2^+0.1207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                1789
_reflns_number_total             2285
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6640.cif
_cod_data_source_block           I
_cod_original_cell_volume        1001.21(18)
_cod_original_sg_symbol_H-M      'P 2 1 / c'
_cod_database_code               2205648
_cod_database_fobs_code          2205648