Linear coordination polymers based on aluminum phosphates: synthesis, crystal structure and morphology.
Dębowski, M; Łokaj, K; Wolak, A.; Żurawski, K; Plichta, A.; Zachara, J.; Ostrowski, A.; Florjańczyk, Z; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8008–8020; doi:10.1039/c6dt00153j

data_7038892
_publ_section_title
;
 Linear coordination polymers based on aluminum phosphates: synthesis,
 crystal structure and morphology.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8008
_journal_page_last               8020
_journal_paper_doi               10.1039/c6dt00153j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'Al (C4 H10 O4 P)3'
_chemical_formula_sum            'C12 H30 Al O12 P3'
_chemical_formula_weight         486.25
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-11-07
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.09.07 svn.r1971, GUI svn.r3853)
;
_audit_update_record
;
2016-02-19 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.43184(12)
_cell_length_b                   20.43184(12)
_cell_length_c                   8.99609(6)
_cell_measurement_reflns_used    42688
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      32.9117
_cell_measurement_theta_min      3.2230
_cell_volume                     3252.37(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
  1 omega  -98.00   13.60   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  -77.0000  180.0000 186

  2 omega  -99.00  -56.40   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  158.0000  -64.0000 71

  3 omega  -89.00   -9.20   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  144.0000  254.0000 133

  4 omega    2.00   54.80   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509   45.0000   90.0000 88

  5 omega  -92.00  -49.40   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  148.0000   89.0000 71

  6 omega  -82.00  -40.00   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6509  133.0000  182.0000 70

  7 omega  -14.00   44.80   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634   77.0000   30.0000 98

  8 omega   -5.00   47.80   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -45.0000   90.0000 88

  9 omega   -8.00   94.60   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634   45.0000  120.0000 171

 10 omega   42.00   90.00   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634   45.0000  180.0000 80

 11 omega  -55.00   -1.00   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -45.0000   60.0000 90

 12 omega  -54.00   48.00   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -45.0000   30.0000 170

 13 omega   -7.00   95.00   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634   45.0000    0.0000 170

 14 omega   -5.00   32.80   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -45.0000  240.0000 63

 15 omega  -52.00   51.80   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9634  -77.0000  210.0000 173
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0357524000
_diffrn_orient_matrix_UB_12      0.0333712000
_diffrn_orient_matrix_UB_13      -0.0057045000
_diffrn_orient_matrix_UB_21      -0.0159489000
_diffrn_orient_matrix_UB_22      0.0215708000
_diffrn_orient_matrix_UB_23      0.0270460000
_diffrn_orient_matrix_UB_31      0.0086189000
_diffrn_orient_matrix_UB_32      -0.0053196000
_diffrn_orient_matrix_UB_33      0.0738211000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            101704
_diffrn_reflns_theta_full        32.99
_diffrn_reflns_theta_max         32.99
_diffrn_reflns_theta_min         3.23
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           40
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0404P)^2^+0.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0717
_reflns_d_resolution_high        0.6527
_reflns_number_gt                7212
_reflns_number_total             7909
_reflns_threshold_expression     I>2u(I)
_cod_data_source_file            c6dt00153j2.cif
_cod_data_source_block           f2_jz2
_cod_depositor_comments          'Adding full bibliography for 7038892.cif.'
_cod_original_cell_volume        3252.36(3)
_cod_database_code               7038892
_shelx_title                     ' flor2_jz2 in P-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            283.09
_shelx_f_squared_multiplier      1.000