Synthesis and structure of an aluminium 3-aminopropylphosphonate sulfate hydrate
Zakowsky, Nadja; Wheatley, Paul S.; Bull, Ivor; Attfield, Martin P.; Morris, Russell E.; Journal of the Chemical Society, Dalton Transactions  (2001) 2899–; doi:10.1039/b103911n

data_7010797
_publ_section_title
;
 Synthesis and structure of an aluminium 3-aminopropylphosphonate
 sulfate hydrate
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2899
_journal_paper_doi               10.1039/b103911n
_journal_year                    2001
_chemical_formula_moiety         Al(O3P(CH2)3NH3).SO4.3H2O
_chemical_formula_weight         315.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-04-19T15:25:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3082(10)
_cell_length_b                   6.2577(6)
_cell_length_c                   16.486(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1063.44(19)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_wavelength     0.6887
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7189
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.65
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_F_000             595
_refine_diff_density_max         1.641
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_gt    1.146
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_gt       1.146
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1303P)^2^+3.0863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2124
_refine_ls_wR_factor_gt          0.1929
_reflns_number_gt                1200
_reflns_number_total             1632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103911n.txt
_cod_data_source_block           AlaPrPO-I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1303P)^2^+3.0863P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1303P)^2^+3.0863P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1063.4(2)
_cod_database_code               7010797