Hydrothermal synthesis and crystal structure of two novel aluminophosphites containing infinite Al‒O‒Al chainsElectronic supplementary information (ESI) available: XRD patterns and views of NKX-1 and NKX-4. See http://www.rsc.org/suppdata/jm/b2/b200507g/
Li, Niu; Xiang, Shouhe; Journal of Materials Chemistry 12 (2002) 1397–; doi:10.1039/b200507g

data_7204357
_publ_section_title
;
 Hydrothermal synthesis and crystal structure of two novel
 aluminophosphites containing infinite Al--O--Al chainsElectronic
 supplementary information (ESI) available: XRD patterns and views of
 NKX-1 and NKX-4. See http://www.rsc.org/suppdata/jm/b2/b200507g/
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1397
_journal_paper_doi               10.1039/b200507g
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C6 H21 Al N2 O7 P2'
_chemical_formula_weight         322.17
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 92.991(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.123(17)
_cell_length_b                   6.772(4)
_cell_length_c                   6.851(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1349.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2365
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.9035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1065
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.225
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                719
_reflns_number_total             1065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200507g.txt
_cod_data_source_block           010609f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7204357