#------------------------------------------------------------------------------
#$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000029.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_4000029
loop_
_publ_author_name
'Chippindale, Ann M.'
_publ_section_title
;
Amine-templated Unidimensional Phosphate-Pyrophosphates of
Gallium and Vanadium, [NH3CH2CH2NH3][M(H2PO4)(P2O7)]
;
_journal_name_full               'Chemistry of Materials'
_journal_year                    2000
_chemical_formula_moiety         ' C2 H12 Ga1 P3 O11 N2 '
_chemical_formula_sum            'C2 H12 Ga N2 O11 P3'
_chemical_formula_weight         402.76
_chemical_melting_point          ?
_chemical_name_systematic
;
ethyldiammonium gallium dihydrogen phosphate diphosphate
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1 '
_atom_sites_solution_hydrogens   Geometric
_atom_sites_solution_primary     Direct_Methods
_cell_angle_alpha                90
_cell_angle_beta                 106.541(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   8.6139(4)
_cell_length_b                   14.929(1)
_cell_length_c                   9.3109(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      34
_cell_measurement_theta_min      16
_cell_volume                     1147.82
_diffrn_ambient_temperature      293
_diffrn_measurement_device       '  Enraf-Nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2861
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        7.82
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.96
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            ' clear '
_exptl_crystal_density_diffrn    2.33
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             808.23
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.63
_refine_diff_density_min         -2.10
_refine_ls_abs_structure_details ' from Flack enantiopole 0.000'
_refine_ls_goodness_of_fit_obs   1.1104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2049
_refine_ls_R_factor_obs          0.0439
_refine_ls_shift/esd_max         0.021976
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0503
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_observed          2049
_reflns_number_total             2116
_reflns_observed_criterion       >3.00\s(I)
_[local]_cod_chemical_formula_sum_orig ' C2 H12 Ga1 P3 O11 N2 '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
'/home/saulius/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 1527 2010-12-29 10:47:43Z 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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4000029
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
x,-y,z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
GA1 0.1832(1) 0.49051(4) 0.3041(1) 0.0103 1.0000 Uani
P1 0.4448(2) 0.43635(9) 0.6265(2) 0.0107 1.0000 Uani
P2 -0.0700(2) 0.53315(9) -0.0130(2) 0.0126 1.0000 Uani
P3 0.0909(2) 0.36694(8) 0.0198(2) 0.0108 1.0000 Uani
O1 0.3310(4) 0.4218(2) 0.4733(4) 0.0147 1.0000 Uani
O2 0.3754(4) 0.5259(3) 0.2447(4) 0.0148 1.0000 Uani
O3 -0.4121(5) 0.5026(3) 0.1198(5) 0.0192 1.0000 Uani
O4 0.5173(5) 0.3417(3) 0.6851(5) 0.0223 1.0000 Uani
O5 0.0425(5) 0.5570(3) 0.1403(4) 0.0166 1.0000 Uani
O6 -0.0009(5) 0.4359(2) 0.3637(4) 0.0138 1.0000 Uani
O7 -0.2413(5) 0.5632(3) -0.0358(4) 0.0190 1.0000 Uani
O8 -0.0737(4) 0.4251(3) -0.0192(5) 0.0183 1.0000 Uani
O9 0.1751(4) 0.3780(2) 0.1888(4) 0.0119 1.0000 Uani
O10 0.1959(5) 0.5969(2) 0.4285(4) 0.0138 1.0000 Uani
O11 0.0362(5) 0.2714(2) -0.0167(4) 0.0148 1.0000 Uani
N1 -0.4793(6) 0.3390(4) 0.2491(6) 0.0232 1.0000 Uani
N2 0.1820(7) 0.7474(4) -0.0547(6) 0.0242 1.0000 Uani
C1 -0.4871(8) 0.2974(5) 0.1003(8) 0.0320 1.0000 Uani
C2 -0.3173(8) 0.2765(5) 0.1006(7) 0.0330 1.0000 Uani
H3 -0.34(1) 0.532(6) 0.07(1) 0.0500 1.0000 Uiso
H4 -0.47(1) 0.703(5) 0.111(8) 0.0500 1.0000 Uiso
H111 -0.5914 0.3538 0.2527 0.0258 1.0000 Uiso
H112 -0.4130 0.3949 0.2623 0.0258 1.0000 Uiso
H113 -0.4286 0.2958 0.3312 0.0258 1.0000 Uiso
H121 0.2951 0.7332 -0.0559 0.0286 1.0000 Uiso
H122 0.1378 0.7968 -0.1273 0.0286 1.0000 Uiso
H123 0.1126 0.6929 -0.0839 0.0286 1.0000 Uiso
H11 -0.5372 0.3402 0.0175 0.0259 1.0000 Uiso
H12 -0.5528 0.2411 0.0863 0.0259 1.0000 Uiso
H21 -0.2482 0.3310 0.1300 0.0288 1.0000 Uiso
H22 -0.2733 0.2271 0.1735 0.0288 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'Ga  ' -1.3540 0.7770 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623
61.4135 1.7189 International_Tables_Vol_IV_Table_2.2B
'P   ' 0.2830 0.4340 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0470 0.0320 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'C   ' 0.0170 0.0090 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0290 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B