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_7204356
_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            'C0 H11 Al N0 O10 P2'
_chemical_formula_weight         260.01
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           67
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2'
_symmetry_space_group_name_H-M   'C m m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.949(2)
_cell_length_b                   17.398(6)
_cell_length_c                   7.903(3)
_cell_measurement_temperature    298(2)
_cell_volume                     955.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1714
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         432
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.552
_refine_ls_shift/su_mean         0.054
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                317
_reflns_number_total             432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200507g.txt
_cod_data_source_block           010214a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_original_cell_volume        955.4(6)
_cod_original_sg_symbol_H-M      Cmma
_cod_database_code               7204356