#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000194.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_4000194
loop_
_publ_author_name
'Choi, C'
'Anokhina, E V'
'Taullelle, F'
'Zhao, Y'
'Lachgar, A'
_publ_section_title
;
(C10H28N4)[Ga6(OH)2(PO4)2(HPO4)4(C2O4)3].3.5H2O Preparation,
Crystal Structure, NMR Spectroscopy, and Thermal Stability of
a Novel Gallium Phosphatooxalate with pendant Oxalate ligands
;
_journal_name_full               'Chemistry of Materials'
_journal_year                    2002
_chemical_formula_structural     'C8 H20.50 Ga3 N2 O20.75 P3'
_chemical_formula_sum            'C16 H41 Ga6 N4 O41.5 P6'
_chemical_formula_weight         778.83
_chemical_name_systematic        'Gallium Phosphatooxalate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                73.988(9)
_cell_angle_beta                 79.199(7)
_cell_angle_gamma                78.775(7)
_cell_formula_units_Z            2
_cell_length_a                   9.0220(7)
_cell_length_b                   9.1864(9)
_cell_length_c                   13.4912(9)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    228(2)
_cell_measurement_theta_max      12.90
_cell_measurement_theta_min      3.82
_cell_volume                     1043.55(15)
_diffrn_ambient_temperature      228(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7155
_diffrn_reflns_theta_max         30.20
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count 297
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.187
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_correction_T_min  0.5793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             773
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0287P)²+1.3168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                4981
_reflns_number_total             6075
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000194
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.10385(3) 0.14220(3) 0.24218(2) 0.00981(6) Uani 1 1 d . . .
Ga2 Ga 0.39918(3) 0.70671(3) 0.02524(2) 0.00990(6) Uani 1 1 d . . .
Ga3 Ga 0.48262(3) 0.11052(3) 0.29716(2) 0.00920(6) Uani 1 1 d . . .
P1 P 0.32790(7) 0.38726(8) 0.13373(5) 0.01022(12) Uani 1 1 d . . .
P2 P 0.37903(8) -0.08789(8) 0.18120(5) 0.01135(12) Uani 1 1 d . . .
P3 P -0.21680(8) 0.21610(9) 0.15774(5) 0.01343(13) Uani 1 1 d . . .
O11 O 0.2985(2) 0.5629(2) 0.11930(15) 0.0170(4) Uani 1 1 d . . .
O12 O 0.4069(2) 0.3575(2) 0.02728(14) 0.0158(4) Uani 1 1 d . . .
O13 O 0.1735(2) 0.3328(2) 0.15917(14) 0.0143(4) Uani 1 1 d . . .
O14 O 0.4321(2) 0.3161(2) 0.21597(14) 0.0136(4) Uani 1 1 d . . .
O21 O 0.2320(2) 0.0148(2) 0.15318(14) 0.0143(4) Uani 1 1 d . . .
O22 O 0.5012(2) -0.0020(2) 0.19091(14) 0.0127(4) Uani 1 1 d . . .
O23 O 0.3435(3) -0.2158(3) 0.28432(17) 0.0227(4) Uani 1 1 d D . .
H23 H 0.317(7) -0.180(7) 0.333(4) 0.090(16) Uiso 1 1 d D . .
O24 O 0.4479(2) -0.1727(3) 0.09696(18) 0.0248(5) Uani 1 1 d . . .
O31 O -0.2579(3) 0.3927(3) 0.14620(19) 0.0262(5) Uani 1 1 d D . .
H31 H -0.302(7) 0.423(7) 0.191(4) 0.090(16) Uiso 1 1 d D . .
O32 O -0.0457(2) 0.1715(2) 0.14738(14) 0.0166(4) Uani 1 1 d . . .
O33 O 0.6985(2) 0.1310(2) 0.25893(14) 0.0135(4) Uani 1 1 d . . .
O34 O -0.2667(2) 0.1831(3) 0.06294(15) 0.0207(4) Uani 1 1 d . . .
O1 O -0.0413(2) 0.2475(2) 0.33839(14) 0.0147(4) Uani 1 1 d . . .
O2 O 0.0160(2) -0.0416(2) 0.33118(14) 0.0138(4) Uani 1 1 d . . .
O3 O -0.2102(3) 0.1958(3) 0.48343(17) 0.0260(5) Uani 1 1 d . . .
O4 O -0.1489(2) -0.1105(2) 0.47331(15) 0.0186(4) Uani 1 1 d . . .
C1 C -0.1181(3) 0.1577(3) 0.4120(2) 0.0145(5) Uani 1 1 d . . .
C2 C -0.0841(3) -0.0117(3) 0.40646(19) 0.0136(5) Uani 1 1 d . . .
O5 O 0.4672(2) 0.1889(2) 0.42628(13) 0.0139(4) Uani 1 1 d . . .
O6 O 0.5340(2) -0.0953(2) 0.40121(13) 0.0134(4) Uani 1 1 d . . .
C3 C 0.4812(3) 0.0820(3) 0.50745(19) 0.0123(5) Uani 1 1 d . . .
O7 O 0.2675(2) 0.0917(2) 0.32850(14) 0.0117(3) Uani 1 1 d . . .
H7 H 0.240(5) 0.084(5) 0.386(3) 0.033(11) Uiso 1 1 d . . .
N1 N -0.2236(3) -0.1493(4) 0.0650(2) 0.0269(6) Uani 1 1 d D . .
H1N1 H -0.268(5) -0.233(5) 0.068(3) 0.049(14) Uiso 1 1 d D . .
H1N2 H -0.197(6) -0.107(6) -0.006(3) 0.076(18) Uiso 1 1 d D . .
H1N3 H -0.298(7) -0.084(8) 0.100(5) 0.12(3) Uiso 1 1 d D . .
N2 N -0.0017(3) -0.3919(3) 0.39736(18) 0.0169(5) Uani 1 1 d . . .
H2N1 H -0.011(4) -0.310(5) 0.419(3) 0.027(10) Uiso 1 1 d . . .
C11 C -0.0896(4) -0.2044(6) 0.1209(3) 0.0482(13) Uani 1 1 d . . .
H11A H -0.0300 -0.1208 0.1079 0.058 Uiso 1 1 calc R . .
H11B H -0.0244 -0.2875 0.0938 0.058 Uiso 1 1 calc R . .
C12 C -0.1348(3) -0.2618(4) 0.2371(2) 0.0202(6) Uani 1 1 d . . .
H12A H -0.2172 -0.3233 0.2511 0.024 Uiso 1 1 calc R . .
H12B H -0.1703 -0.1754 0.2692 0.024 Uiso 1 1 calc R . .
C13 C 0.0065(4) -0.3589(4) 0.2807(2) 0.0220(6) Uani 1 1 d . . .
H13A H 0.0243 -0.4566 0.2611 0.026 Uiso 1 1 calc R . .
H13B H 0.0947 -0.3065 0.2478 0.026 Uiso 1 1 calc R . .
C14 C -0.1416(3) -0.4562(4) 0.4557(2) 0.0195(6) Uani 1 1 d . . .
H14A H -0.1487 -0.5478 0.4341 0.023 Uiso 1 1 calc R . .
H14B H -0.2321 -0.3807 0.4391 0.023 Uiso 1 1 calc R . .
C15 C 0.1379(3) -0.5024(4) 0.4280(2) 0.0212(6) Uani 1 1 d . . .
H15A H 0.2291 -0.4569 0.3917 0.025 Uiso 1 1 calc R . .
H15B H 0.1408 -0.5960 0.4057 0.025 Uiso 1 1 calc R . .
O1W O 0.5865(5) 0.4929(6) 0.3217(3) 0.0855(15) Uani 1 1 d . . .
H1W1 H 0.5017 0.5233 0.3618 0.128 Uiso 0.50 1 d P . .
H1W2 H 0.5742 0.5661 0.2682 0.128 Uiso 1 1 d . . .
O2W O -0.0467(6) 0.5350(7) 0.0370(4) 0.0434(14) Uani 0.50 1 d P . .
H2W H 0.0600 0.4895 0.0340 0.065 Uiso 1 1 d . . .
O3W O 0.531(4) 0.454(4) 0.5000 0.153(11) Uiso 0.25 1 d P . .
H3W H 0.5116 0.5042 0.4409 0.229 Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga 3.0
P 5.0
O -2.0
N -3
