#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/87/1518780.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_1518780
loop_
_publ_author_name
'Wu, Junbiao'
'Tao, Chunyao'
'Li, Yi'
'Li, Jiyang'
'Yu, Jihong'
_publ_section_title
;
 Methyl viologen-templated zinc gallophosphate zeolitic material with dual
 photo-/thermochromism and tuneable photovoltaic activity
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              2922
_journal_paper_doi               10.1039/C5SC00291E
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'Ga1.67 O10 P2.5 Zn0.83'
_chemical_formula_weight         408.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-06-16 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.038(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.767(3)
_cell_length_b                   19.047(4)
_cell_length_c                   10.248(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2612.5(9)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9591
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         1.860
_exptl_absorpt_coefficient_mu    5.277
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_F_000             1553
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.552
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         3334
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0567P)²+10.3802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2396
_reflns_number_total             3334
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc00291e2.cif
_cod_data_source_block           JU101
_cod_depositor_comments          'Adding full bibliography for 1518780.cif.'
_cod_original_cell_volume        2612.4(9)
_cod_original_formula_sum        'Ga1.67 O10 P2.50 Zn0.83'
_cod_database_code               1518780
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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'
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
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 . . .
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'
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
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
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
