#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000491.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_4000491
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm048820o
_journal_year                    2004
_chemical_formula_sum            'C3.25 H2.75 F Ga2.5 N1.5 O11 P2'
_chemical_formula_weight         494.06
_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                111.9300(10)
_cell_angle_beta                 103.6550(10)
_cell_angle_gamma                101.9030(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1217(6)
_cell_length_b                   8.9601(6)
_cell_length_c                   10.4611(8)
_cell_measurement_temperature    293(2)
_cell_volume                     648.59(8)
_diffrn_ambient_temperature      293(2)
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4604
_diffrn_reflns_theta_max         29.73
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    5.488
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             475
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1042P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                2470
_reflns_number_total             3247
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C3.25 H2.75 F Ga2.50 N1.50 O11 P2'
_cod_database_code               4000491
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 0.19859(9) 0.35167(8) 0.36296(7) 0.0116(2) Uani 1 1 d . . .
Ga2 Ga 0.72345(9) 0.00093(8) 0.44691(8) 0.0131(2) Uani 1 1 d . . .
Ga3 Ga 0.0000 0.0000 0.0000 0.0157(3) Uani 1 2 d S . .
P1 P 0.5492(2) 0.2743(2) 0.51644(18) 0.0125(3) Uani 1 1 d . . .
P2 P 0.9909(2) -0.0298(2) 0.29119(17) 0.0122(3) Uani 1 1 d . . .
F1 F 0.1449(5) 0.2270(5) 0.1580(4) 0.0185(8) Uani 1 1 d . . .
O1 O -0.0319(6) 0.4086(6) 0.3139(5) 0.0184(10) Uani 1 1 d . . .
O2 O 0.6784(6) 0.4429(6) 0.6417(5) 0.0178(10) Uani 1 1 d . . .
O3 O 0.2094(6) 0.4835(6) 0.5703(5) 0.0155(9) Uani 1 1 d . . .
O4 O 0.4102(6) 0.2945(6) 0.4065(5) 0.0204(10) Uani 1 1 d . . .
O5 O 1.0531(7) 0.1615(6) 0.3744(5) 0.0207(10) Uani 1 1 d . . .
O6 O 0.8061(6) -0.0989(6) 0.3001(6) 0.0220(11) Uani 1 1 d . . .
O7 O 0.6503(6) 0.1741(6) 0.4280(5) 0.0169(10) Uani 1 1 d . . .
O8 O 0.4713(7) 0.1733(6) 0.5912(6) 0.0215(10) Uani 1 1 d . . .
O9 O 0.2134(7) -0.0536(6) -0.0038(6) 0.0232(11) Uani 1 1 d . . .
O10 O 0.9782(8) -0.1004(6) 0.1321(5) 0.0249(11) Uani 1 1 d . . .
O11 O 1.1203(7) -0.1011(6) 0.3666(6) 0.0245(11) Uani 1 1 d . . .
C1 C -0.0693(8) 0.4778(8) 0.4255(7) 0.0144(12) Uani 1 1 d . . .
N1 N 0.5464(14) 0.1967(13) 0.1374(11) 0.039(2) Uiso 0.75 1 d PD . .
C2 C 0.494(3) 0.315(3) 0.068(2) 0.112(8) Uiso 0.75 1 d PD . .
C3 C 0.562(3) 0.296(4) -0.060(3) 0.188(16) Uiso 0.75 1 d PD . .
C4 C 0.766(3) 0.393(5) -0.002(3) 0.184(15) Uiso 0.75 1 d PD . .
N2 N 0.8495(19) 0.3727(18) -0.1126(15) 0.067(4) Uiso 0.75 1 d PD . .
