Al2[O3PC2H4PO3](H2O)2F2·H2O: a novel aluminium diphosphonate
Harvey, Howard G.; Teat, Simon J.; Attfield, Martin P.; Journal of Materials Chemistry 10 (2000) 2632–; doi:10.1039/b006851i

data_7204033
_publ_section_title
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 Al2[O3PC2H4PO3](H2O)2F2&#x00B7;H2O: a novel aluminium diphosphonate
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_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2632
_journal_paper_doi               10.1039/b006851i
_journal_volume                  10
_journal_year                    2000
_chemical_compound_source        ' Aldrich, Lancaster '
_chemical_formula_moiety         ' C1 H2 Al1 F1 O4.50 P1 '
_chemical_formula_sum            'C2 H4 Al2 F2 O9 P2'
_chemical_formula_weight         325.96
_chemical_melting_point          ?
_chemical_name_systematic
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Aluminium fluoro ethylenediphosphonate hydrate                                                                                                     
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             00-25-05
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 91.97(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.978(3)
_cell_length_b                   12.00(1)
_cell_length_c                   8.189(6)
_cell_measurement_temperature    160
_cell_volume                     488.9(6)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics
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 CAMERON (Watkin, Prout & Pearce,  1996)                                        
;
_computing_publication_material
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CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)                
;
_computing_structure_refinement
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CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)                
;
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Bruker SMART CCD Area Detector'
_diffrn_measurement_method       'Omega scans '
_diffrn_radiation_monochromator  'Silicon (111)'
_diffrn_radiation_type           'Daresbury Synchrotron radiation source '
_diffrn_radiation_wavelength     0.69420
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2749
_diffrn_reflns_theta_max         54.875
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.69
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' clear '
_exptl_crystal_density_diffrn    2.21
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' flat plates '
_exptl_crystal_F_000             324.75
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
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_refine_diff_density_max         2.18
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0801
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         868
_refine_ls_R_factor_gt           0.1043
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
 3.53    -1.36     2.21    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1070
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                868
_reflns_number_total             1338
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b006851i.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

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 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

data name '_diffrn_measurement_device-type' was replaced with
'_diffrn_measurement_device_type' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_cell_volume        488.9(2)
_cod_original_sg_symbol_H-M      'P 1 21/m 1 '
_cod_original_formula_sum        ' C2 H4 Al2 F2 O9 P2 '
_cod_database_code               7204033