Supramolecular Hydrogen-Bonded Frameworks from 6-Phosphonopyridine-2-carboxylic Acid and Transition Metal Ions
Kong, Deyuan; Clearfield, Abraham; Crystal Growth & Design 5 (2005) 1263–; doi:10.1021/cg050015e

data_4505082
_publ_section_title
;
 Supramolecular Hydrogen-Bonded Frameworks from
 6-Phosphonopyridine-2-carboxylic Acid and Transition Metal Ions
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1263
_journal_paper_doi               10.1021/cg050015e
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C6 H8 N O6 P'
_chemical_formula_weight         221.10
_space_group_IT_number           14
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.844(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4833(14)
_cell_length_b                   12.478(2)
_cell_length_c                   8.5116(14)
_cell_measurement_temperature    383(2)
_cell_volume                     842.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      383(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5128
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.332
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+0.7193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                1703
_reflns_number_total             1934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050015esi20050114_030252.cif
_cod_data_source_block           sol
_cod_database_code               4505082