[(1<i>H</i>-Benzimidazol-2-ylmethyl)iminodimethylene]diphosphonic acid dihydrate
Tong, Jian-Wei; Ma, Li-Fang; Cao, Deng-Ke; Li, Yi-Zhi; Zheng, Li-Min; Acta Crystallographica Section E 62 (2006) o2694–o2696; doi:10.1107/S1600536806019763

data_2209500
_publ_section_title
;
 [(1<i>H</i>-Benzimidazol-2-ylmethyl)iminodimethylene]diphosphonic acid
 dihydrate
;
_journal_coeditor_code           GH2009
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2694
_journal_page_last               o2696
_journal_paper_doi               10.1107/S1600536806019763
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H15 N3 O6 P2 , 2H2 O'
_chemical_formula_moiety         'C10 H15 N3 O6 P2 , 2H2 O'
_chemical_formula_sum            'C10 H19 N3 O8 P2'
_chemical_formula_weight         371.22
_chemical_name_systematic
;
[(1H-Benzimidazol-2-ylmethyl)iminodimethylene]diphosphonic acid dihydrate
;
_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                 91.252(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0336(8)
_cell_length_b                   11.5822(13)
_cell_length_c                   18.935(2)
_cell_measurement_reflns_used    1325
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.12
_cell_volume                     1542.2(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8348
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.640
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0611
_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^)+(0.1074P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                2151
_reflns_number_total             3025
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gh2009.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209500
_cod_database_fobs_code          2209500