[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H, a one-dimensional aluminophosphate
Phan Thanh, S.; Marrot, J.; Renaudin, J.; Maisonneuve, V.; Acta Crystallographica, Section C 56 (2000) 1073–1074; doi:10.1107/S0108270100008532

data_1000000
_publ_section_title
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[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H, a one-dimensional aluminophosphate
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1073
_journal_page_last               1074
_journal_paper_doi               10.1107/S0108270100008532
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         '(C5 H16 N2 )[AlHP2 O8 ]'
_chemical_formula_sum            'C5 H17 Al N2 O8 P2'
_chemical_formula_weight         322.13
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.1470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8783(2)
_cell_length_b                   10.46890(10)
_cell_length_c                   16.0680(4)
_cell_measurement_reflns_used    5007
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      2.32
_cell_volume                     1319.90(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996a)'
_computing_data_reduction        'SHELXTL96 (Siemens, 1996b)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens SMART diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0383
_diffrn_reflns_av_sigmaI/netI    .0532
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8939
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    .429
_exptl_absorpt_correction_T_max  .978
_exptl_absorpt_correction_T_min  .844
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             672
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.357
_refine_diff_density_min         -.604
_refine_ls_extinction_coef       .013(8)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2521
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.370
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          .1073
_refine_ls_R_factor_gt           .0584
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0573P)^2^+3.0698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .2069
_refine_ls_wR_factor_ref         .1362
_reflns_number_gt                1901
_reflns_number_total             3421
_reflns_threshold_expression     I>2\s(I)
_cod_duplicate_entry             2011331
_cod_data_source_file            gs1096.cif
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0573P)^2^+3.0698P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0573P)^2^+3.0698P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1000000