#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179193 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/34/4313423.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4313423
loop_
_publ_author_name
'Howard G. Harvey'
'Simon J. Teat'
'Chiu C. Tang'
'Lachlan M. Cranswick'
'Martin P. Attfield'
_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/[σ²(Fo²)+(0.0559P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
N1 N 0.6033(3) 0.7691(4) 0.4736(2) 0.0158(6) Uani 1 d . . .
N2 N 0.6768(3) 0.5402(4) 0.6869(2) 0.0131(6) Uani 1 d . . .
C3 C 0.5924(3) 0.7029(5) 0.6655(3) 0.0182(7) Uani 1 d . . .
C4 C 0.6319(4) 0.8355(5) 0.5839(3) 0.0187(8) Uani 1 d . . .
H3 H 1.046(3) 1.350(5) 0.486(3) 0.011(9) Uiso 1 d . . .
H4 H 1.042(4) 1.125(7) 0.478(4) 0.039(13) Uiso 1 d . . .
H13 H 1.242(4) 1.415(6) 0.302(3) 0.025(11) Uiso 1 d . . .
H10 H 0.518(4) 0.648(5) 0.651(3) 0.013(10) Uiso 1 d . . .
H1 H 0.881(3) 1.363(6) 0.570(3) 0.015(10) Uiso 1 d . . .
H9 H 0.600(4) 0.953(7) 0.590(3) 0.023(11) Uiso 1 d . . .
H6 H 0.515(4) 0.745(6) 0.462(4) 0.035(13) Uiso 1 d . . .
H2 H 0.879(4) 1.147(6) 0.570(3) 0.020(11) Uiso 1 d . . .
H5 H 0.627(4) 0.864(7) 0.437(3) 0.028(12) Uiso 1 d . . .
H7 H 0.643(4) 0.655(7) 0.460(3) 0.027(12) Uiso 1 d . . .
H12 H 0.652(4) 0.437(8) 0.732(4) 0.046(15) Uiso 1 d . . .
H14 H 0.679(4) 0.452(7) 0.621(4) 0.039(14) Uiso 1 d . . .
H11 H 0.595(4) 0.768(6) 0.738(4) 0.027(12) Uiso 1 d . . .
H8 H 0.709(4) 0.859(7) 0.592(3) 0.033(13) Uiso 1 d . . .
H15 H 0.867(3) 0.796(8) 0.331(4) 0.058(17) Uiso 1 d D . .
P1 P 0.97934(7) 1.27008(11) 0.32370(6) 0.00896(19) Uani 1 d . . .
P2 P 0.72889(7) 1.27087(11) 0.45269(6) 0.00877(18) Uani 1 d . . .
Al1 Al 0.74697(9) 1.02527(13) 0.24821(8) 0.0085(2) Uani 1 d . . .
O7 O 0.78609(19) 0.7764(3) 0.29759(17) 0.0074(4) Uani 1 d D . .
O2 O 0.6412(2) 1.2804(3) 0.53482(18) 0.0137(5) Uani 1 d . . .
O1 O 0.7087(2) 1.0930(3) 0.38491(17) 0.0109(5) Uani 1 d . . .
O4 O 0.9101(2) 1.0933(3) 0.28139(18) 0.0112(5) Uani 1 d . . .
O3 O 0.7205(2) 1.4552(3) 0.38886(17) 0.0108(5) Uani 1 d . . .
O5 O 0.9158(2) 1.4545(3) 0.28688(18) 0.0111(5) Uani 1 d . . .
O6 O 1.1089(2) 1.2650(3) 0.29776(18) 0.0125(5) Uani 1 d . . .
C2 C 0.9916(3) 1.2565(5) 0.4649(3) 0.0125(6) Uani 1 d . . .
C1 C 0.8769(3) 1.2565(5) 0.5238(3) 0.0130(6) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.061 0.048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.01 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.097 0.089 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C3 C4 112.1(3) . . ?
N1 C4 C3 115.1(3) . . ?
O6 P1 O5 111.82(13) . . ?
O6 P1 O4 110.95(13) . . ?
O5 P1 O4 112.13(12) . . ?
O6 P1 C2 104.51(14) . . ?
O5 P1 C2 109.83(14) . . ?
O4 P1 C2 107.22(14) . . ?
O2 P2 O1 111.71(13) . . ?
O2 P2 O3 109.41(14) . . ?
O1 P2 O3 112.62(13) . . ?
O2 P2 C1 105.67(14) . . ?
O1 P2 C1 108.45(15) . . ?
O3 P2 C1 108.70(14) . . ?
O7 Al1 O4 89.19(10) 2_655 . ?
O7 Al1 O5 91.17(10) 2_655 2_645 ?
O4 Al1 O5 179.03(12) . 2_645 ?
O7 Al1 O7 177.62(8) 2_655 . ?
O4 Al1 O7 88.58(10) . . ?
O5 Al1 O7 91.07(10) 2_645 . ?
O7 Al1 O3 90.01(10) 2_655 2_645 ?
O4 Al1 O3 89.99(11) . 2_645 ?
O5 Al1 O3 89.11(11) 2_645 2_645 ?
O7 Al1 O3 90.85(10) . 2_645 ?
O7 Al1 O1 90.10(10) 2_655 . ?
O4 Al1 O1 91.96(11) . . ?
O5 Al1 O1 88.94(11) 2_645 . ?
O7 Al1 O1 89.13(10) . . ?
O3 Al1 O1 178.06(11) 2_645 . ?
Al1 O7 Al1 136.65(12) 2_645 . ?
P2 O1 Al1 134.07(14) . . ?
P1 O4 Al1 136.34(14) . . ?
P2 O3 Al1 135.24(14) . 2_655 ?
P1 O5 Al1 134.36(14) . 2_655 ?
C1 C2 P1 120.9(2) . . ?
C2 C1 P2 120.5(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.498(5) . ?
N2 C3 1.485(4) . ?
C3 C4 1.506(5) . ?
P1 O6 1.517(2) . ?
P1 O5 1.524(2) . ?
P1 O4 1.529(2) . ?
P1 C2 1.815(3) . ?
P2 O2 1.519(2) . ?
P2 O1 1.525(2) . ?
P2 O3 1.529(2) . ?
P2 C1 1.801(3) . ?
Al1 O7 1.880(2) 2_655 ?
Al1 O4 1.883(2) . ?
Al1 O5 1.888(3) 2_645 ?
Al1 O7 1.891(2) . ?
Al1 O3 1.908(3) 2_645 ?
Al1 O1 1.919(3) . ?
O7 Al1 1.880(2) 2_645 ?
O3 Al1 1.908(3) 2_655 ?
O5 Al1 1.888(3) 2_655 ?
C2 C1 1.556(5) . ?
