<i>catena</i>-Poly[1,2,2-trimethylcyclopentane-1,3-diammonium [aluminate(III)-μ-(hydrogen phosphato)-μ-phosphato]]
Liang, Li-Li; Acta Crystallographica Section E 68 (2012) m986–; doi:10.1107/S1600536812028826

data_2235505
_publ_section_title
;
 <i>catena</i>-Poly[1,2,2-trimethylcyclopentane-1,3-diammonium
 [aluminate(III)-\m-(hydrogen phosphato)-\m-phosphato]]
;
_journal_coeditor_code           HY2556
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m986
_journal_paper_doi               10.1107/S1600536812028826
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C8 H20 N2) [Al (H P O4) (P O4)]'
_chemical_formula_moiety         'C8 H20 N2 2+, Al H O8 P2 2-'
_chemical_formula_sum            'C8 H21 Al N2 O8 P2'
_chemical_formula_weight         362.19
_chemical_name_systematic
;
<i>catena</i>-Poly[1,2,2-trimethylcyclopentane-1,3-diammonium
[aluminate(III)-\m-(hydrogen phosphato)-\m-phosphato]]
;
_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                 93.203(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0102(10)
_cell_length_b                   16.862(2)
_cell_length_c                   10.5164(12)
_cell_measurement_reflns_used    2335
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.72
_cell_measurement_theta_min      2.28
_cell_volume                     1418.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8701
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.9299
_exptl_absorpt_correction_T_min  0.9152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0302P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                2442
_reflns_number_total             3386
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2556.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235505
_cod_database_fobs_code          2235505