# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JU101
_database_code_depnum_ccdc_archive 'CCDC 1008498'
_audit_update_record             
;
2014-06-16 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga1.67 O10 P2.50 Zn0.83'
_chemical_formula_weight         408.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.767(3)
_cell_length_b                   19.047(4)
_cell_length_c                   10.248(2)
_cell_angle_alpha                90
_cell_angle_beta                 127.038(3)
_cell_angle_gamma                90
_cell_volume                     2612.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_F_000             1553
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    5.277
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4689
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9591
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.860
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3334
_reflns_number_gt                2396
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+10.3802P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3334
_refine_ls_number_parameters     144
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 1.10827(5) 0.5000 0.25782(9) 0.02480(19) Uani 1 2 d S T P . .
Zn2 Zn 0.78750(5) 0.35244(3) -0.06457(8) 0.0408(2) Uani 0.27(3) 1 d . . P . .
Ga2 Ga 0.78750(5) 0.35244(3) -0.06457(8) 0.0408(2) Uani 0.73(3) 1 d . . P . .
Zn3 Zn 1.12279(5) 0.20862(4) 0.26158(7) 0.0375(2) Uani 0.56(3) 1 d . . P . .
Ga3 Ga 1.12279(5) 0.20862(4) 0.26158(7) 0.0375(2) Uani 0.44(3) 1 d . . P . .
P1 P 0.88021(12) 0.5000 0.0488(2) 0.0237(4) Uani 1 2 d S T P . .
P2 P 1.21895(12) 0.35762(7) 0.38599(17) 0.0355(3) Uani 1 1 d . . . . .
P3 P 0.88408(10) 0.20664(8) 0.04366(16) 0.0362(3) Uani 1 1 d . . . . .
O1 O 0.9841(4) 0.5000 0.2018(7) 0.100(4) Uani 1 2 d S T P . .
O2 O 1.1747(5) 0.4263(3) 0.3876(7) 0.0856(19) Uani 1 1 d . . . . .
O3 O 0.8781(5) 0.5000 -0.0984(7) 0.0640(19) Uani 1 2 d S T P . .
O4 O 0.8827(4) 0.2855(2) 0.0647(6) 0.0693(15) Uani 1 1 d . . . . .
O5 O 0.9916(3) 0.1811(3) 0.1481(5) 0.0523(11) Uani 1 1 d . . . . .
O6 O 0.8325(3) 0.1899(2) -0.1366(4) 0.0447(10) Uani 1 1 d . . . . .
O7 O 1.2519(3) 0.3612(2) 0.2774(5) 0.0490(11) Uani 1 1 d . . . . .
O8 O 0.6681(4) 0.3313(3) -0.0997(6) 0.0738(16) Uani 1 1 d . . . . .
O9 O 0.8277(4) 0.4365(2) 0.0517(6) 0.0706(15) Uani 1 1 d . . . . .
O10 O 1.1458(3) 0.2997(3) 0.3385(6) 0.0625(13) Uani 1 1 d . . . . .
O11 O 1.3113(4) 0.3490(3) 0.5609(6) 0.0787(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ga1 O3 1.781(5) 5_765 ?
Ga1 O2 1.788(4) . ?
Ga1 O2 1.788(4) 6_565 ?
Ga1 O1 1.796(6) . ?
Zn2 O4 1.840(5) . ?
Zn2 O8 1.852(5) . ?
Zn2 O9 1.862(4) . ?
Zn2 O7 1.867(4) 2_755 ?
Zn3 O11 1.820(4) 7_756 ?
Zn3 O5 1.839(4) . ?
Zn3 O10 1.847(5) . ?
Zn3 O6 1.868(4) 2_755 ?
P1 O1 1.484(6) . ?
P1 O3 1.488(5) . ?
P1 O9 1.507(4) 6_565 ?
P1 O9 1.507(4) . ?
P2 O10 1.497(5) . ?
P2 O2 1.509(4) . ?
P2 O7 1.512(4) . ?
P2 O11 1.514(5) . ?
P3 O8 1.491(4) 7_655 ?
P3 O4 1.519(5) . ?
P3 O5 1.520(4) . ?
P3 O6 1.529(4) . ?
O3 Ga1 1.781(5) 5_765 ?
O6 Ga3 1.868(4) 2_755 ?
O6 Zn3 1.868(4) 2_755 ?
O7 Ga2 1.867(4) 2_755 ?
O7 Zn2 1.867(4) 2_755 ?
O8 P3 1.491(4) 7_655 ?
O11 Ga3 1.820(4) 7_756 ?
O11 Zn3 1.820(4) 7_756 ?

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 Ga1 O2 108.44(19) 5_765 . ?
O3 Ga1 O2 108.44(19) 5_765 6_565 ?
O2 Ga1 O2 103.5(4) . 6_565 ?
O3 Ga1 O1 118.1(3) 5_765 . ?
O2 Ga1 O1 108.7(2) . . ?
O2 Ga1 O1 108.7(2) 6_565 . ?
O4 Zn2 O8 110.9(2) . . ?
O4 Zn2 O9 108.2(2) . . ?
O8 Zn2 O9 104.1(3) . . ?
O4 Zn2 O7 116.5(2) . 2_755 ?
O8 Zn2 O7 102.2(2) . 2_755 ?
O9 Zn2 O7 114.04(19) . 2_755 ?
O11 Zn3 O5 103.6(2) 7_756 . ?
O11 Zn3 O10 107.1(2) 7_756 . ?
O5 Zn3 O10 113.6(2) . . ?
O11 Zn3 O6 108.5(2) 7_756 2_755 ?
O5 Zn3 O6 109.45(18) . 2_755 ?
O10 Zn3 O6 113.9(2) . 2_755 ?
O1 P1 O3 111.5(4) . . ?
O1 P1 O9 107.9(3) . 6_565 ?
O3 P1 O9 111.2(2) . 6_565 ?
O1 P1 O9 107.9(3) . . ?
O3 P1 O9 111.2(2) . . ?
O9 P1 O9 106.8(4) 6_565 . ?
O10 P2 O2 109.3(3) . . ?
O10 P2 O7 112.6(3) . . ?
O2 P2 O7 111.6(3) . . ?
O10 P2 O11 111.0(3) . . ?
O2 P2 O11 103.9(3) . . ?
O7 P2 O11 108.1(3) . . ?
O8 P3 O4 111.2(3) 7_655 . ?
O8 P3 O5 107.3(3) 7_655 . ?
O4 P3 O5 109.2(3) . . ?
O8 P3 O6 109.1(3) 7_655 . ?
O4 P3 O6 109.4(3) . . ?
O5 P3 O6 110.6(2) . . ?
P1 O1 Ga1 137.3(4) . . ?
P2 O2 Ga1 139.7(3) . . ?
P1 O3 Ga1 173.0(5) . 5_765 ?
P3 O4 Zn2 131.6(3) . . ?
P3 O5 Zn3 144.5(3) . . ?
P3 O6 Ga3 128.3(2) . 2_755 ?
P3 O6 Zn3 128.3(2) . 2_755 ?
Ga3 O6 Zn3 0.00(5) 2_755 2_755 ?
P2 O7 Ga2 145.7(3) . 2_755 ?
P2 O7 Zn2 145.7(3) . 2_755 ?
Ga2 O7 Zn2 0.00(4) 2_755 2_755 ?
P3 O8 Zn2 147.9(3) 7_655 . ?
P1 O9 Zn2 131.9(3) . . ?
P2 O10 Zn3 138.7(3) . . ?
P2 O11 Ga3 145.2(4) . 7_756 ?
P2 O11 Zn3 145.2(4) . 7_756 ?
Ga3 O11 Zn3 0.00(5) 7_756 7_756 ?

_refine_diff_density_max         1.552
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.132

_shelxl_version_number           2013-4



