Ionothermal synthesis and crystal structures of metal phosphate chains
Wragg, David S.; Le Ouay, Benjamin; Beale, Andrew M.; O-Brien, Matthew G.; Slawin, Alexandra M.Z.; Warren, John E.; Prior, Timothy J.; Morris, Russell E.; Journal of Solid State Chemistry 183 (2010) 1625–1631; doi:10.1016/j.jssc.2010.05.002

data_1563554
_publ_section_title
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 Ionothermal synthesis and crystal structures of metal phosphate chains
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_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1625
_journal_page_last               1631
_journal_paper_doi               10.1016/j.jssc.2010.05.002
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'AlP2O8H2, C6 H11 N2'
_chemical_formula_sum            'C6 H13 Al N2 O8 P2'
_chemical_formula_weight         330.10
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 114.19(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.078(4)
_cell_length_b                   13.111(6)
_cell_length_c                   13.534(5)
_cell_measurement_reflns_used    442
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      3.78
_cell_volume                     1307.5(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  'Silicon (111) surface'
_diffrn_radiation_source         'SRS Synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8462
_diffrn_reflns_av_R_equivalents  0.1650
_diffrn_reflns_av_sigmaI/netI    0.1894
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9433
_diffrn_reflns_theta_full        27.30
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.788
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1703
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.137
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                1362
_reflns_number_total             2807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1625.cif
_cod_data_source_block           platon
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1563554