Frameworks of amino acids: synthesis and characterization of two zinc phosphono-amino-carboxylates with extended structures
Hartman, Stacy J.; Todorov, Evgeny; Cruz, Carlos; Sevov, Slavi C.; Chemical Communications  (2000) 1213–; doi:10.1039/b001275k

data_7115105
_publ_section_title
;
 Frameworks of amino acids: synthesis and characterization of two zinc
 phosphono-amino-carboxylates with extended structures
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1213
_journal_paper_doi               10.1039/b001275k
_journal_year                    2000
_chemical_formula_sum            'C4 H8 N O5 P Zn'
_chemical_formula_weight         246.45
_chemical_name_systematic
;
 zinc phosphonate-aminobutyrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.156(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.2022(6)
_cell_length_b                   35.000(3)
_cell_length_c                   8.1165(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.10
_cell_measurement_theta_min      6.98
_cell_volume                     1473.9(2)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        SDS_Package_(Enraf-Nonius,_1985)
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.4803
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9719
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    3.530
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5105
_exptl_absorpt_correction_type   Xabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.032
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.2714
_refine_ls_R_factor_gt           0.0845
_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^)+(0.0655P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                1092
_reflns_number_total             3549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001275k.txt
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7115105