Poly[(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(μ~2~-dihydrogen phosphato-κ^2^<i>O</i>:<i>O</i>')(μ~2~-hydrogen phosphato-κ^2^<i>O</i>:<i>O</i>')aluminium(III)], Al(2,2'-bipy)(HPO~4~)(H~2~PO~4~), a layered inorganic‒organic hybrid material
Chippindale, Ann M.; Acta Crystallographica Section C 62 (2006) m372–m374; doi:10.1107/S0108270106024309

data_2015469
_publ_section_title
;
 Poly[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(\m~2~-dihydrogen
 phosphato-\k^2^<i>O</i>:<i>O</i>')(\m~2~-hydrogen
 phosphato-\k^2^<i>O</i>:<i>O</i>')aluminium(III)],
 Al(2,2'-bipy)(HPO~4~)(H~2~PO~4~), a layered inorganic--organic hybrid
 material
;
_journal_coeditor_code           BG3011
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m372
_journal_page_last               m374
_journal_paper_doi               10.1107/S0108270106024309
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Al (H P O4) (H2 P O4) (C10 H8 N2)]'
_chemical_formula_moiety         'C10 H11 Al1 N2 O8 P2'
_chemical_formula_sum            'C10 H11 Al N2 O8 P2'
_chemical_formula_weight         376.14
_chemical_name_systematic
;
Poly[(2,2'-bipyridine-\k^2^N,N')(\m~2~-hydrogen phosphato)(\m~2~-dihydrogen
phosphato)aluminium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 109.0658(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9253(2)
_cell_length_b                   15.6992(3)
_cell_length_c                   8.3683(2)
_cell_measurement_reflns_used    3131
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1356.58(5)
_computing_cell_refinement
;
DENZO/SCALEPACK
;
_computing_data_collection
;
COLLECT (Nonius, 2001)
;
_computing_data_reduction
;
DENZO/SCALEPACK (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement
'<i>CRYSTALS</i> (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Enraf--Nonius KappaCCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5615
_diffrn_reflns_theta_full        26.230
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         5.156
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO/SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             768.000
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000137
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Modified Chebychev polynomial (Watkin, 1994);
W = [weight][1 - (\dF/6\sF)^2^]^2^, with coefficients 0.747, 0.542 and 0.526
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0525
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                2238
_reflns_number_total             3079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3011.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C10 H11 Al1 N2 O8 P2'
_cod_database_code               2015469
_cod_database_fobs_code          2015469