#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:01:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179274 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/94/4319482.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_4319482
loop_
_publ_author_name
'M. Matzapetakis'
'M. Kourgiantakis'
'M. Dakanali'
'C. P. Raptopoulou'
'A. Terzis'
'A. Lakatos'
'T. Kiss'
'I. Banyai'
'L. Iordanidis'
'T. Mavromoustakos'
'A. Salifoglou'
_publ_section_title
;
 Synthesis, pH-Dependent Structural Characterization, and Solution
 Behavior of Aqueous Aluminum and Gallium Citrate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1734
_journal_page_last               1744
_journal_paper_doi               10.1021/ic000461l
_journal_volume                  40
_journal_year                    2001
_chemical_formula_analytical     (NH4)5{Ga(C6H4O7)2}.2H2O
_chemical_formula_sum            'C12 H32 Ga N5 O16'
_chemical_formula_weight         572.14
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.95(2)
_cell_angle_beta                 105.86(2)
_cell_angle_gamma                119.28(1)
_cell_formula_units_Z            1
_cell_length_a                   9.659(6)
_cell_length_b                   9.762(7)
_cell_length_c                   7.258(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      6.4
_cell_volume                     564.9(7)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       'theta-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2168
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      1.66
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         1997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_obs          0.0281
_refine_ls_shift/esd_max         -0.023
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0314P)²+0.3867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0755
_refine_ls_wR_factor_obs         0.0749
_reflns_number_observed          1967
_reflns_number_total             1997
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000461l_2.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.3867P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.3867P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319482
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ga Ga 0.0000 0.0000 0.0000 0.01811(12) Uani 1 d S .
O1 O -0.0106(2) 0.1928(2) -0.0955(2) 0.0274(3) Uani 1 d . .
O3 O 0.1906(2) 0.1411(2) 0.2162(2) 0.0202(3) Uani 1 d . .
O4 O 0.3992(2) 0.2504(2) -0.1418(3) 0.0393(4) Uani 1 d . .
C1 C 0.1053(3) 0.3404(2) -0.0498(3) 0.0231(4) Uani 1 d . .
O2 O 0.0840(2) 0.4461(2) -0.1209(3) 0.0367(4) Uani 1 d . .
C2 C 0.2743(3) 0.3910(2) 0.0985(3) 0.0239(4) Uani 1 d . .
C3 C 0.3115(2) 0.2562(2) 0.1401(3) 0.0198(4) Uani 1 d . .
C4 C 0.2976(2) 0.1776(2) -0.0563(3) 0.0233(4) Uani 1 d . .
O5 O 0.1662(2) 0.0391(2) -0.1306(2) 0.0278(3) Uani 1 d . .
C5 C 0.4874(3) 0.3292(3) 0.2881(3) 0.0269(5) Uani 1 d . .
C6 C 0.5514(3) 0.2144(3) 0.3342(3) 0.0299(5) Uani 1 d . .
O6 O 0.6579(3) 0.2497(3) 0.5000(3) 0.0590(6) Uani 1 d . .
O7 O 0.5077(3) 0.1031(2) 0.2064(3) 0.0607(6) Uani 1 d . .
OW O 0.1216(4) 0.2616(3) 0.4994(4) 0.0559(6) Uani 1 d . .
N3 N 0.0000 0.5000 -0.5000 0.070(2) Uani 1 d S .
N1 N 0.2312(3) -0.0297(3) 0.5141(3) 0.0365(5) Uani 1 d . .
N2 N 0.2949(3) -0.2313(3) 0.0931(4) 0.0382(5) Uani 1 d . .
H2A H 0.2791(29) 0.4378(28) 0.2204(36) 0.020(6) Uiso 1 d . .
H2B H 0.3609(33) 0.4743(31) 0.0631(37) 0.028(6) Uiso 1 d . .
H5A H 0.4876(30) 0.3766(29) 0.4105(37) 0.024(6) Uiso 1 d . .
H5B H 0.5691(39) 0.4156(37) 0.2457(44) 0.045(8) Uiso 1 d . .
HOWA H 0.1410(45) 0.2221(43) 0.4059(57) 0.061(10) Uiso 1 d . .
HOWB H 0.0712(54) 0.2866(53) 0.4416(62) 0.067(15) Uiso 1 d . .
HN1A H 0.2804(44) -0.0910(42) 0.5148(51) 0.059(10) Uiso 1 d . .
HN1B H 0.2322(42) 0.0214(42) 0.4135(57) 0.056(9) Uiso 1 d . .
HN1C H 0.2750(47) 0.0409(47) 0.6154(61) 0.065(11) Uiso 1 d . .
HN1D H 0.1297(51) -0.0939(44) 0.5062(51) 0.057(10) Uiso 1 d . .
HN2A H 0.2299(49) -0.3281(50) 0.0238(57) 0.064(11) Uiso 1 d . .
HN2B H 0.3285(46) -0.2330(43) 0.2206(63) 0.061(10) Uiso 1 d . .
HN2C H 0.3907(75) -0.1818(65) 0.0698(83) 0.119(19) Uiso 1 d . .
HN2D H 0.2375(66) -0.1928(60) 0.0753(72) 0.098(16) Uiso 1 d . .
HN3A H -0.1039(99) 0.4341(89) -0.5085(103) 0.049(20) Uiso 0.50 d P .
HN3B H -0.0217(90) 0.4997(84) -0.6073(112) 0.043(21) Uiso 0.50 d P .
HN3C H 0.0468(111) 0.4367(104) -0.4926(137) 0.069(28) Uiso 0.50 d P .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
O3 Ga O3 180.0 2 . ?
O3 Ga O5 84.36(8) 2 2 ?
O3 Ga O5 95.64(8) . 2 ?
O3 Ga O5 95.64(8) 2 . ?
O3 Ga O5 84.36(8) . . ?
O5 Ga O5 180.0 2 . ?
O3 Ga O1 90.73(7) 2 . ?
O3 Ga O1 89.27(7) . . ?
O5 Ga O1 90.91(7) 2 . ?
O5 Ga O1 89.09(7) . . ?
O3 Ga O1 89.27(7) 2 2 ?
O3 Ga O1 90.73(7) . 2 ?
O5 Ga O1 89.09(7) 2 2 ?
O5 Ga O1 90.91(7) . 2 ?
O1 Ga O1 180.0 . 2 ?
C1 O1 Ga 128.36(14) . . ?
C3 O3 Ga 107.07(12) . . ?
O2 C1 O1 122.2(2) . . ?
O2 C1 C2 117.8(2) . . ?
O1 C1 C2 120.0(2) . . ?
C1 C2 C3 115.5(2) . . ?
O3 C3 C5 110.2(2) . . ?
O3 C3 C2 109.5(2) . . ?
C5 C3 C2 108.3(2) . . ?
O3 C3 C4 109.5(2) . . ?
C5 C3 C4 112.1(2) . . ?
C2 C3 C4 107.2(2) . . ?
O4 C4 O5 122.9(2) . . ?
O4 C4 C3 121.3(2) . . ?
O5 C4 C3 115.5(2) . . ?
C4 O5 Ga 109.76(13) . . ?
C6 C5 C3 115.6(2) . . ?
O7 C6 O6 124.5(2) . . ?
O7 C6 C5 119.5(2) . . ?
O6 C6 C5 115.7(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
Ga O3 1.902(2) 2 ?
Ga O3 1.902(2) . ?
Ga O5 1.966(2) 2 ?
Ga O5 1.966(2) . ?
Ga O1 2.056(2) . ?
Ga O1 2.056(2) 2 ?
O1 C1 1.281(3) . ?
O3 C3 1.422(2) . ?
O4 C4 1.232(3) . ?
C1 O2 1.241(3) . ?
C1 C2 1.517(3) . ?
C2 C3 1.539(3) . ?
C3 C5 1.530(3) . ?
C3 C4 1.549(3) . ?
C4 O5 1.285(3) . ?
C5 C6 1.525(3) . ?
C6 O7 1.234(3) . ?
C6 O6 1.260(3) . ?
