#------------------------------------------------------------------------------
#$Date: 2017-11-17 10:49:23 +0200 (Fri, 17 Nov 2017) $
#$Revision: 203267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548084.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_1548084
loop_
_publ_author_name
'Huajun He'
'En Ma'
'Yuanjing Cui'
'Jiancan Yu'
'Yu Yang'
'Tao Song'
'Chuan-De Wu'
'Xueyuan Chen'
'Banglin Chen'
'Guodong Qian'
_publ_section_title
;
 Polarized three-photon-pumped laser in a single MOF microcrystal
;
_journal_name_full               'Nature Communications'
_journal_page_first              11087
_journal_paper_doi               10.1038/ncomms11087
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C51 H29 N3 O13 Zn3'
_chemical_formula_weight         1087.88
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.0500(2)
_cell_length_b                   13.0500(2)
_cell_length_c                   16.2992(7)
_cell_measurement_reflns_used    12220
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      1.25
_cell_volume                     2403.91(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(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  0.1296
_diffrn_reflns_av_sigmaI/netI    0.1452
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12220
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0501P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                1486
_reflns_number_total             2941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms11087-s2.cif
_cod_data_source_block           New
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               1548084
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
Zn1 Zn 0.62473(7) 0.15379(7) 0.17710(5) 0.0305(3) Uani 1 1 d . . .
O1 O 0.4778(4) 0.1100(4) 0.0937(3) 0.0407(14) Uani 1 1 d . . .
O2 O 0.4805(5) 0.2803(5) 0.0734(3) 0.0507(15) Uani 1 1 d . . .
O3 O 0.4296(4) 0.2328(4) -0.7404(3) 0.0420(13) Uani 1 1 d . . .
O4 O 0.5311(4) 0.1365(4) -0.7212(3) 0.0406(13) Uani 1 1 d . . .
O5 O 0.6667 0.3333 0.1804(5) 0.042(2) Uani 1 3 d S . .
N1 N 0.4160(5) 0.0268(5) -0.1565(3) 0.0255(14) Uani 1 1 d . . .
C1 C 0.4689(7) 0.1827(7) 0.0507(4) 0.0368(19) Uani 1 1 d . . .
C2 C 0.4413(6) 0.1577(6) -0.0409(4) 0.0298(17) Uani 1 1 d . . .
C3 C 0.4294(7) 0.2349(7) -0.0918(4) 0.041(2) Uani 1 1 d . . .
H3A H 0.4307 0.3015 -0.0702 0.049 Uiso 1 1 calc R . .
C4 C 0.4153(7) 0.2132(6) -0.1765(4) 0.038(2) Uani 1 1 d . . .
C5 C 0.4052(7) 0.2901(7) -0.2323(4) 0.049(2) Uani 1 1 d . . .
H5A H 0.4031 0.3559 -0.2126 0.059 Uiso 1 1 calc R . .
C6 C 0.3982(8) 0.2699(7) -0.3148(4) 0.048(2) Uani 1 1 d . . .
H6A H 0.3901 0.3212 -0.3502 0.057 Uiso 1 1 calc R . .
C7 C 0.4032(6) 0.1726(6) -0.3470(4) 0.0335(19) Uani 1 1 d . . .
C8 C 0.4103(6) 0.0921(6) -0.2939(4) 0.0347(19) Uani 1 1 d . . .
H8A H 0.4140 0.0278 -0.3151 0.042 Uiso 1 1 calc R . .
C9 C 0.4120(6) 0.1085(6) -0.2076(4) 0.0281(17) Uani 1 1 d . . .
C10 C 0.4286(6) 0.0524(6) -0.0757(4) 0.0288(17) Uani 1 1 d . . .
H10A H 0.4290 -0.0031 -0.0402 0.035 Uiso 1 1 calc R . .
C11 C 0.4117(7) 0.1639(6) -0.4373(4) 0.0324(18) Uani 1 1 d . . .
C12 C 0.3450(7) 0.1921(7) -0.4895(4) 0.039(2) Uani 1 1 d . . .
H12A H 0.2894 0.2093 -0.4679 0.047 Uiso 1 1 calc R . .
C13 C 0.3612(6) 0.1945(6) -0.5729(4) 0.0345(19) Uani 1 1 d . . .
H13A H 0.3166 0.2138 -0.6074 0.041 Uiso 1 1 calc R . .
C14 C 0.4440(6) 0.1682(6) -0.6063(4) 0.0287(17) Uani 1 1 d . . .
C15 C 0.5092(6) 0.1397(6) -0.5541(4) 0.0366(19) Uani 1 1 d . . .
H15A H 0.5656 0.1234 -0.5757 0.044 Uiso 1 1 calc R . .
C16 C 0.4922(7) 0.1349(6) -0.4718(4) 0.039(2) Uani 1 1 d . . .
H16A H 0.5346 0.1121 -0.4378 0.047 Uiso 1 1 calc R . .
C17 C 0.4695(6) 0.1789(6) -0.6970(4) 0.0307(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
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'
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'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 O4 169.3(2) 2_655 1_556
O2 Zn1 O5 84.7(2) 2_655 .
O4 Zn1 O5 84.8(2) 1_556 .
O2 Zn1 O3 97.3(2) 2_655 2_656
O4 Zn1 O3 84.84(19) 1_556 2_656
O5 Zn1 O3 89.1(2) . 2_656
O2 Zn1 N1 88.6(2) 2_655 4_655
O4 Zn1 N1 101.6(2) 1_556 4_655
O5 Zn1 N1 172.5(3) . 4_655
O3 Zn1 N1 95.3(2) 2_656 4_655
O2 Zn1 O1 83.3(2) 2_655 .
O4 Zn1 O1 94.6(2) 1_556 .
O5 Zn1 O1 90.71(19) . .
O3 Zn1 O1 179.37(19) 2_656 .
N1 Zn1 O1 85.01(19) 4_655 .
C1 O1 Zn1 124.2(5) . .
C1 O2 Zn1 135.6(5) . 3_665
C17 O3 Zn1 126.3(5) . 3_664
C17 O4 Zn1 134.8(5) . 1_554
Zn1 O5 Zn1 119.94(2) . 2_655
Zn1 O5 Zn1 119.94(2) . 3_665
Zn1 O5 Zn1 119.94(2) 2_655 3_665
C10 N1 C9 116.5(6) . .
C10 N1 Zn1 110.8(4) . 4_655
C9 N1 Zn1 131.7(4) . 4_655
O1 C1 O2 127.0(7) . .
O1 C1 C2 119.5(7) . .
O2 C1 C2 113.5(6) . .
C3 C2 C10 117.9(6) . .
C3 C2 C1 122.3(6) . .
C10 C2 C1 119.9(6) . .
C2 C3 C4 119.9(6) . .
C3 C4 C5 122.7(6) . .
C3 C4 C9 118.5(6) . .
C5 C4 C9 118.7(6) . .
C6 C5 C4 121.3(7) . .
C5 C6 C7 121.0(7) . .
C8 C7 C6 119.8(6) . .
C8 C7 C11 121.3(6) . .
C6 C7 C11 118.6(6) . .
C7 C8 C9 120.0(6) . .
N1 C9 C8 119.1(6) . .
N1 C9 C4 121.9(6) . .
C8 C9 C4 118.9(6) . .
N1 C10 C2 124.9(6) . .
C12 C11 C16 118.7(6) . .
C12 C11 C7 120.4(6) . .
C16 C11 C7 120.9(6) . .
C13 C12 C11 120.1(7) . .
C12 C13 C14 120.6(7) . .
C15 C14 C13 118.9(6) . .
C15 C14 C17 119.5(7) . .
C13 C14 C17 121.5(6) . .
C16 C15 C14 120.9(7) . .
C15 C16 C11 120.8(7) . .
O4 C17 O3 126.9(6) . .
O4 C17 C14 115.6(6) . .
O3 C17 C14 117.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.002(5) 2_655
Zn1 O4 2.004(5) 1_556
Zn1 O5 2.1237(8) .
Zn1 O3 2.130(5) 2_656
Zn1 N1 2.167(5) 4_655
Zn1 O1 2.181(5) .
O1 C1 1.230(8) .
O2 C1 1.260(8) .
O2 Zn1 2.002(5) 3_665
O3 C17 1.278(8) .
O3 Zn1 2.130(5) 3_664
O4 C17 1.246(8) .
O4 Zn1 2.004(5) 1_554
O5 Zn1 2.1237(8) 2_655
O5 Zn1 2.1237(8) 3_665
N1 C10 1.348(7) .
N1 C9 1.375(8) .
N1 Zn1 2.167(5) 4_655
C1 C2 1.532(9) .
C2 C3 1.373(9) .
C2 C10 1.418(9) .
C3 C4 1.402(9) .
C4 C5 1.409(9) .
C4 C9 1.437(9) .
C5 C6 1.364(9) .
C6 C7 1.405(9) .
C7 C8 1.400(9) .
C7 C11 1.485(9) .
C8 C9 1.422(8) .
C11 C12 1.391(9) .
C11 C16 1.401(9) .
C12 C13 1.374(9) .
C13 C14 1.398(9) .
C14 C15 1.379(9) .
C14 C17 1.506(9) .
C15 C16 1.356(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.002 532 176 ' '
2 0.333 0.666 0.288 23 4 ' '
3 0.666 0.333 0.712 23 4 ' '
