#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/19/7221908.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_7221908
loop_
_publ_author_name
'Wang, Guo-Ming'
'Li, Jinhua'
'Wei, Li'
'Zhang, Xiao'
'Bao, Zhenzhen'
_publ_section_title
;
 Concise template syntheses of gallium phosphates driven by in situ direct
 alkylation of aliphatic and aromatic precursors by methanols
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA12300C
_journal_year                    2015
_chemical_formula_sum            'C4 H10.5 Ga3 N O13.25 P3'
_chemical_formula_weight         586.70
_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-97
_audit_update_record
;
2015-01-04 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                100.270(3)
_cell_angle_beta                 94.600(4)
_cell_angle_gamma                92.960(6)
_cell_formula_units_Z            2
_cell_length_a                   8.6814(7)
_cell_length_b                   9.2316(8)
_cell_length_c                   9.5849(3)
_cell_measurement_temperature    293(2)
_cell_volume                     751.72(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7034
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    5.729
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             571
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0557P)²+0.3437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                2734
_reflns_number_total             2956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra12300c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C4 H10.50 Ga3 N O13.25 P3'
_cod_database_code               7221908
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
Ga1 Ga 0.63029(6) 0.16547(5) 0.14502(5) 0.00810(18) Uani 1 1 d .
Ga2 Ga 0.59314(6) -0.38971(5) 0.30737(5) 0.00700(18) Uani 1 1 d .
Ga3 Ga 0.77409(6) -0.43549(6) -0.13305(5) 0.00742(18) Uani 1 1 d .
P1 P 0.86400(14) 0.43301(13) 0.15999(13) 0.0085(3) Uani 1 1 d .
P2 P 0.43990(14) 0.30388(13) 0.36515(12) 0.0076(3) Uani 1 1 d .
P3 P 0.64200(14) -0.18206(13) 0.08304(13) 0.0077(3) Uani 1 1 d .
O1 O 1.0359(4) 0.4575(4) 0.2072(3) 0.0118(7) Uani 1 1 d .
O1W O 1.148(3) 0.606(2) 0.474(2) 0.057(6) Uani 0.25 1 d P
O2 O 0.7864(4) 0.5547(4) 0.2530(4) 0.0140(8) Uani 1 1 d .
O3 O 0.8261(4) 0.4316(4) 0.0013(4) 0.0133(8) Uani 1 1 d .
O4 O 0.8100(4) 0.2786(4) 0.1895(4) 0.0124(7) Uani 1 1 d .
O5 O 0.5058(4) 0.1586(4) 0.2892(4) 0.0138(8) Uani 1 1 d .
O6 O 0.4085(4) 0.2721(4) 0.5132(3) 0.0109(7) Uani 1 1 d .
O7 O 0.2901(4) 0.3310(4) 0.2859(4) 0.0169(8) Uani 1 1 d .
O8 O 0.5654(4) 0.4270(4) 0.3734(4) 0.0131(8) Uani 1 1 d .
O9 O 0.6886(4) -0.0201(4) 0.0805(4) 0.0157(8) Uani 1 1 d .
O10 O 0.7654(4) -0.2715(4) 0.0105(4) 0.0158(8) Uani 1 1 d .
O11 O 0.4794(4) -0.2291(4) 0.0022(4) 0.0186(8) Uani 1 1 d .
O12 O 0.6306(4) -0.2045(4) 0.2353(4) 0.0124(7) Uani 1 1 d .
O13 O 0.4039(4) -0.4273(4) 0.1877(4) 0.0163(8) Uani 1 1 d .
C1 C -0.0245(9) 0.8502(9) 0.4272(11) 0.063(3) Uani 1 1 d .
H1A H -0.1224 0.8533 0.3718 0.075 Uiso 1 1 calc R
H1B H 0.0058 0.7493 0.4092 0.075 Uiso 1 1 calc R
C2 C 0.0464(9) 1.1058(10) 0.4176(10) 0.058(2) Uani 1 1 d .
H2A H 0.1238 1.1739 0.3925 0.069 Uiso 1 1 calc R
H2B H -0.0501 1.1142 0.3621 0.069 Uiso 1 1 calc R
C3 C 0.0910(12) 0.9223(16) 0.2174(9) 0.121(6) Uani 1 1 d .
H3A H 0.1209 0.8246 0.1832 0.182 Uiso 1 1 calc R
H3B H 0.1609 0.9932 0.1887 0.182 Uiso 1 1 calc R
H3C H -0.0124 0.9323 0.1784 0.182 Uiso 1 1 calc R
C4 C 0.2568(8) 0.9308(9) 0.4424(10) 0.053(2) Uani 1 1 d .
H4A H 0.2826 0.8305 0.4143 0.080 Uiso 1 1 calc R
H4B H 0.2599 0.9547 0.5443 0.080 Uiso 1 1 calc R
H4C H 0.3302 0.9956 0.4096 0.080 Uiso 1 1 calc R
N1 N 0.0968(6) 0.9490(8) 0.3780(6) 0.0436(16) Uani 1 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 0.0033 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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O4 Ga1 O9 104.86(16) . .
O4 Ga1 O5 116.73(16) . .
O9 Ga1 O5 108.88(15) . .
O4 Ga1 O11 108.27(15) . 2_655
O9 Ga1 O11 108.61(17) . 2_655
O5 Ga1 O11 109.20(17) . 2_655
O6 Ga2 O2 116.37(16) 2_656 1_545
O6 Ga2 O13 118.22(16) 2_656 .
O2 Ga2 O13 125.10(16) 1_545 .
O6 Ga2 O8 94.84(14) 2_656 1_545
O2 Ga2 O8 88.71(15) 1_545 1_545
O13 Ga2 O8 92.15(15) . 1_545
O6 Ga2 O12 86.72(14) 2_656 .
O2 Ga2 O12 88.60(15) 1_545 .
O13 Ga2 O12 89.06(15) . .
O8 Ga2 O12 177.28(14) 1_545 .
O1 Ga3 O10 115.42(15) 2_755 .
O1 Ga3 O13 124.61(16) 2_755 2_645
O10 Ga3 O13 119.90(16) . 2_645
O1 Ga3 O7 88.92(15) 2_755 2_655
O10 Ga3 O7 94.00(16) . 2_655
O13 Ga3 O7 89.99(15) 2_645 2_655
O1 Ga3 O3 91.02(15) 2_755 1_545
O10 Ga3 O3 93.86(15) . 1_545
O13 Ga3 O3 82.90(14) 2_645 1_545
O7 Ga3 O3 171.32(15) 2_655 1_545
O1 P1 O2 105.9(2) . .
O1 P1 O3 113.4(2) . .
O2 P1 O3 112.2(2) . .
O1 P1 O4 107.0(2) . .
O2 P1 O4 110.6(2) . .
O3 P1 O4 107.56(19) . .
O7 P2 O8 113.2(2) . .
O7 P2 O6 109.7(2) . .
O8 P2 O6 112.35(19) . .
O7 P2 O5 110.1(2) . .
O8 P2 O5 106.9(2) . .
O6 P2 O5 104.06(19) . .
O12 P3 O10 112.5(2) . .
O12 P3 O9 110.32(19) . .
O10 P3 O9 105.98(19) . .
O12 P3 O11 106.6(2) . .
O10 P3 O11 110.5(2) . .
O9 P3 O11 111.0(2) . .
P1 O1 Ga3 140.2(2) . 2_755
P1 O2 Ga2 142.2(2) . 1_565
P1 O3 Ga3 141.3(2) . 1_565
P1 O4 Ga1 133.0(2) . .
P2 O5 Ga1 119.6(2) . .
P2 O6 Ga2 134.0(2) . 2_656
P2 O7 Ga3 137.2(2) . 2_655
P2 O8 Ga2 138.5(2) . 1_565
P3 O9 Ga1 140.7(2) . .
P3 O10 Ga3 137.9(2) . .
P3 O11 Ga1 133.1(2) . 2_655
P3 O12 Ga2 129.1(2) . .
Ga2 O13 Ga3 143.4(2) . 2_645
C2 C1 N1 112.9(6) 2_576 .
C2 C1 H1A 109.0 2_576 .
N1 C1 H1A 109.0 . .
C2 C1 H1B 109.0 2_576 .
N1 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
C1 C2 N1 113.3(7) 2_576 .
C1 C2 H2A 108.9 2_576 .
N1 C2 H2A 108.9 . .
C1 C2 H2B 108.9 2_576 .
N1 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C4 N1 C3 110.8(7) . .
C4 N1 C1 111.8(6) . .
C3 N1 C1 111.0(7) . .
C4 N1 C2 112.9(6) . .
C3 N1 C2 104.0(8) . .
C1 N1 C2 105.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 O4 1.809(3) .
Ga1 O9 1.826(3) .
Ga1 O5 1.829(3) .
Ga1 O11 1.839(4) 2_655
Ga2 O6 1.864(3) 2_656
Ga2 O2 1.867(3) 1_545
Ga2 O13 1.906(3) .
Ga2 O8 1.919(3) 1_545
Ga2 O12 1.977(3) .
Ga3 O1 1.854(3) 2_755
Ga3 O10 1.865(3) .
Ga3 O13 1.923(3) 2_645
Ga3 O7 1.953(3) 2_655
Ga3 O3 1.973(3) 1_545
P1 O1 1.518(3) .
P1 O2 1.525(4) .
P1 O3 1.528(4) .
P1 O4 1.558(3) .
P2 O7 1.508(4) .
P2 O8 1.521(3) .
P2 O6 1.542(3) .
P2 O5 1.567(4) .
P3 O12 1.520(3) .
P3 O10 1.523(4) .
P3 O9 1.534(3) .
P3 O11 1.556(4) .
O1 Ga3 1.854(3) 2_755
O2 Ga2 1.867(3) 1_565
O3 Ga3 1.973(3) 1_565
O6 Ga2 1.864(3) 2_656
O7 Ga3 1.953(3) 2_655
O8 Ga2 1.919(3) 1_565
O11 Ga1 1.839(4) 2_655
O13 Ga3 1.923(3) 2_645
C1 C2 1.501(13) 2_576
C1 N1 1.515(9) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C1 1.501(13) 2_576
C2 N1 1.526(11) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N1 1.511(10) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 N1 1.505(9) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
