Synthesis and structure of Li2Al3(HO3PMe)2(O3PMe)4Cl·7H2O,an ionic, layered lithium aluminium methylphosphonate
Hix, Gary B.; Wragg, David S.; Bull, Ivor; Morris, Russell E.; Wright, Paul A.; Chemical Communications  (1999) 2421–; doi:10.1039/a907599b

data_7110726
_publ_section_title
;
 Synthesis and structure of Li2Al3(HO3PMe)2(O3PMe)4Cl&#x00B7;7H2O,an
 ionic, layered lithium aluminium methylphosphonate
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2421
_journal_paper_doi               10.1039/a907599b
_journal_year                    1999
_chemical_formula_sum            'C6 H34 Al3 Cl Li2 O25 P6'
_chemical_formula_weight         822.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             1999-09-07T10:29:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.8050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1220(3)
_cell_length_b                   9.4659(2)
_cell_length_c                   15.78490
_cell_measurement_temperature    150(2)
_cell_volume                     1504.66(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6894
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15374
_diffrn_reflns_theta_full        30.46
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.629
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.40(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.675
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         8145
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.675
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                7936
_reflns_number_total             8145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            907599bsup1.cif
_cod_data_source_block           stan34nc
_cod_original_cell_volume        1504.66(6)
_cod_database_code               7110726