[(5-Bromopyridinium-2-ylamino)(phosphono)methyl]phosphonate
Ewa Matczak-Jon; Katarzyna Ślepokura; Paweł Kafarski; Acta Crystallographica Section C 62 (2006) o132–o135; doi:10.1107/S0108270106002423

data_2014334
_publ_section_title
;
 [(5-Bromopyridinium-2-ylamino)(phosphono)methyl]phosphonate
;
_journal_coeditor_code           FG3003
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o132
_journal_page_last               o135
_journal_paper_doi               10.1107/S0108270106002423
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C6 H9 Br N2 O6 P2'
_chemical_formula_moiety         'C6 H9 Br N2 O6 P2'
_chemical_formula_sum            'C6 H9 Br N2 O6 P2'
_chemical_formula_weight         347.00
_chemical_name_common
;
N-(5-bromo-2-pyridyl)aminomethane-1,1-diphosphonic acid
;
_chemical_name_systematic
;
[(5-Bromopyridinium-2-ylamino)(phosphono)methyl]phosphonate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.51(3)
_cell_angle_beta                 98.97(3)
_cell_angle_gamma                110.98(3)
_cell_formula_units_Z            2
_cell_length_a                   7.224(2)
_cell_length_b                   8.701(2)
_cell_length_c                   10.382(3)
_cell_measurement_reflns_used    8247
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.70
_cell_measurement_theta_min      4.86
_cell_volume                     571.5(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'XP (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Xcalibur PX \k-geometry diffractometer with Onyx CCD detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9823
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         4.86
_exptl_absorpt_coefficient_mu    3.895
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0331P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                2575
_reflns_number_total             3016
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3003.cif
_cod_data_source_block           I
_cod_database_code               2014334