Microcrystal structure determination of AlPO~4~-CHA using synchrotron radiation
Harding, Marjorie M.; Kariuki, B. M.; Acta Crystallographica Section C 50 (1994) 852–854; doi:10.1107/S0108270194000326

data_2009790
_publ_section_title
;
 Microcrystal structure determination of AlPO~4~-CHA using synchrotron
 radiation
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              852
_journal_page_last               854
_journal_paper_doi               10.1107/S0108270194000326
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C4 H10 N1 O1 +, Al3 (PO4 )3 F1 -'
_chemical_formula_sum            'C4 H10 Al3 F N O13 P3'
_chemical_formula_weight         472.98
_chemical_name_common            AlPO4-CHA
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                88.45(6)
_cell_angle_beta                 102.57(2)
_cell_angle_gamma                93.76(4)
_cell_formula_units_Z            2
_cell_length_a                   9.333(11)
_cell_length_b                   9.183(8)
_cell_length_c                   9.162(7)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_volume                     764.7(13)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Messerschmidt & Pflugrath, 1987)'
_computing_data_reduction        MADNES
_computing_molecular_graphics    'DTMM (Crabbe & Appleyard, 1991)'
_computing_publication_material  SHELXL92
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius FAST'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.895(5)
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_av_sigmaI/netI    0.4865
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            611
_diffrn_reflns_theta_max         30.86
_diffrn_reflns_theta_min         4.10
_diffrn_standards_interval_time  continuous
_exptl_absorpt_coefficient_mu    0.63
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.838
_refine_ls_goodness_of_fit_obs   1.144
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.838
_refine_ls_restrained_S_obs      1.144
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_obs          0.0806
_refine_ls_shift/esd_max         0.120
_refine_ls_shift/esd_mean        0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[s^2^(F~o~^2^) + (0.1306P)^2^ + 0.0000P] where
P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2097
_refine_ls_wR_factor_obs         0.1889
_reflns_number_observed          289
_reflns_number_total             590
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            li1095.cif
_cod_data_source_block           fmg
_cod_database_code               2009790