Synthesis and Characterization of Three Novel Cation-Containing (NH4+/C3H7NH3+/NH3+C2H4NH3+) Aluminum Diphosphonates
Howard G. Harvey; Simon J. Teat; Chiu C. Tang; Lachlan M. Cranswick; Martin P. Attfield; Inorganic Chemistry 42 (2003) 2428–2439; doi:10.1021/ic020641q

data_4313423
_publ_section_title
;
 Synthesis and Characterization of Three Novel Cation-Containing
 (NH4+/C3H7NH3+/NH3+C2H4NH3+) Aluminum Diphosphonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2428
_journal_page_last               2439
_journal_paper_doi               10.1021/ic020641q
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C4 H15 Al N2 O7 P2'
_chemical_formula_weight         292.1
_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_date             2002-07-06T13:24:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.240(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.142(3)
_cell_length_b                   7.0078(18)
_cell_length_c                   12.903(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      5
_cell_measurement_theta_min      4
_cell_volume                     1001.5(4)
_computing_cell_refinement       saint
_computing_data_collection       smart
_computing_data_reduction        smart
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    shelx86
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device       smart
_diffrn_measurement_device_type  smart
_diffrn_measurement_method       smart
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6893
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5683
_diffrn_reflns_theta_full        29.45
_diffrn_reflns_theta_max         29.45
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2721
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.126
_reflns_number_gt                1846
_reflns_number_total             2721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020641q_1.cif
_cod_data_source_block           hgh143
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313423