Hydrogen-bonded network in biphenyl-4,4'-diphosphonic acid
Próchniak, G.; Zoń, J.; Daszkiewicz, M.; Pietraszko, A.; Videnova-Adrabińska, V.; Acta Crystallographica Section C 63 (2007) o434–o436; doi:10.1107/S0108270107025152

data_2016012
_publ_section_title
;
 Hydrogen-bonded network in biphenyl-4,4'-diphosphonic acid
;
_journal_coeditor_code           AV3089
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o434
_journal_page_last               o436
_journal_paper_doi               10.1107/S0108270107025152
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H12 O6 P2'
_chemical_formula_moiety         'C12 H12 O6 P2'
_chemical_formula_structural     H2O3PC6H4C6H4PO3H2
_chemical_formula_sum            'C12 H12 O6 P2'
_chemical_formula_weight         314.16
_chemical_melting_point          361(3)
_chemical_name_common            'biphenyl-4,4-diphosphonic acid'
_chemical_name_systematic
;
biphenyl-4,4'-diphosphonic 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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.176(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0552(18)
_cell_length_b                   7.0852(10)
_cell_length_c                   6.7287(13)
_cell_measurement_reflns_used    879
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      4.20
_cell_volume                     616.07(17)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2003)'
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    'PLATON (Spek 2003)'
_computing_publication_material  publCIF
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Kuma KM-4 with an area CCD detector'
_diffrn_measurement_method       \w
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6361
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.8729
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE (Stoe & Cie, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'scaly habit'
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0485P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                879
_reflns_number_total             1246
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3089.cif
_cod_data_source_block           I
_cod_database_code               2016012
_cod_database_fobs_code          2016012