#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:20:24 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/75/7237568.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_7237568
loop_
_publ_author_name
'Li, Huijun'
'Li, Qingqing'
'Xu, Zhouqing'
_publ_section_title
;
 Lanthanide cation encapsulated in a metal--organic framework as a white
 LED and selective naked-eye reversible HCl sensor
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2880
_journal_paper_doi               10.1039/C8TC05956J
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety
'C32 H12 O18 Zn3, 2(C 2 N H 8), 3(C H 3 O H), 5(H 2 O)'
_chemical_formula_sum            'C39 H50 N2 O26 Zn3'
_chemical_formula_weight         1158.92
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-11-03 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.274(5)
_cell_length_b                   10.787(3)
_cell_length_c                   24.384(8)
_cell_measurement_reflns_used    2567
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.27
_cell_measurement_theta_min      2.41
_cell_volume                     4281(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25796
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_T_max  28.48
_exptl_absorpt_correction_T_min  1.67
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.776
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.776
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0427
_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)+(0.0611P)²+1.0525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                2985
_reflns_number_total             5370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc05956j3.cif
_cod_data_source_block           a-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'Pbca '
_cod_database_code               7237568
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.04695(2) 0.63061(4) 0.378880(14) 0.02854(12) Uani 1 1 d .
Zn2 Zn 0.0000 0.5000 0.5000 0.03245(15) Uani 1 2 d S
C1 C 0.26886(19) 0.5114(3) 0.57342(14) 0.0294(8) Uani 1 1 d .
C2 C 0.21716(19) 0.5260(3) 0.52934(13) 0.0282(8) Uani 1 1 d .
H2 H 0.1740 0.4709 0.5238 0.034 Uiso 1 1 calc R
C3 C 0.22957(18) 0.6225(3) 0.49351(13) 0.0277(7) Uani 1 1 d .
C4 C 0.1689(2) 0.6433(4) 0.44870(14) 0.0353(8) Uani 1 1 d .
C5 C 0.2961(2) 0.6996(3) 0.50065(13) 0.0317(8) Uani 1 1 d .
H5 H 0.3054 0.7638 0.4759 0.038 Uiso 1 1 calc R
C6 C 0.34876(19) 0.6826(3) 0.54397(13) 0.0274(7) Uani 1 1 d .
C7 C 0.42048(19) 0.7673(3) 0.55219(14) 0.0282(7) Uani 1 1 d .
C8 C 0.3345(2) 0.5891(3) 0.58111(14) 0.0321(8) Uani 1 1 d .
H8 H 0.3690 0.5787 0.6112 0.038 Uiso 1 1 calc R
C9 C 0.3065(2) 0.3586(3) 0.63913(14) 0.0304(7) Uani 1 1 d .
C10 C 0.3162(2) 0.3829(3) 0.69345(14) 0.0346(8) Uani 1 1 d .
H10 H 0.2861 0.4457 0.7101 0.042 Uiso 1 1 calc R
C11 C 0.3713(2) 0.3135(3) 0.72358(14) 0.0329(8) Uani 1 1 d .
C12 C 0.3843(2) 0.3459(4) 0.78228(15) 0.0429(10) Uani 1 1 d .
C13 C 0.4139(2) 0.2191(3) 0.69838(14) 0.0342(8) Uani 1 1 d .
H13 H 0.4493 0.1701 0.7190 0.041 Uiso 1 1 calc R
C14 C 0.4052(2) 0.1958(3) 0.64319(13) 0.0301(8) Uani 1 1 d .
C15 C 0.4516(2) 0.0949(3) 0.61532(14) 0.0317(8) Uani 1 1 d .
C16 C 0.3509(2) 0.2676(3) 0.61335(13) 0.0325(8) Uani 1 1 d .
H16 H 0.3446 0.2544 0.5759 0.039 Uiso 1 1 calc R
O1 O 0.24571(14) 0.4212(2) 0.61042(9) 0.0365(6) Uani 1 1 d .
O2 O 0.10606(13) 0.5713(2) 0.44557(9) 0.0325(5) Uani 1 1 d .
O3 O 0.17760(18) 0.7278(3) 0.41617(12) 0.0641(9) Uani 1 1 d .
O4 O 0.43386(13) 0.8451(2) 0.51587(10) 0.0336(6) Uani 1 1 d .
O5 O 0.46113(15) 0.7547(2) 0.59509(10) 0.0447(7) Uani 1 1 d .
O6 O 0.45302(14) 0.0958(2) 0.56459(9) 0.0363(6) Uani 1 1 d .
O7 O 0.48620(16) 0.0178(2) 0.64525(10) 0.0483(7) Uani 1 1 d .
O8 O 0.43690(15) 0.2836(3) 0.80865(9) 0.0436(7) Uani 1 1 d .
O9 O 0.3468(2) 0.4307(3) 0.80329(12) 0.0801(11) 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
O8 Zn1 O7 100.92(11) 2_564 4_456
O8 Zn1 O5 94.58(11) 2_564 4_466
O7 Zn1 O5 104.52(12) 4_456 4_466
O8 Zn1 O2 142.87(10) 2_564 .
O7 Zn1 O2 102.99(10) 4_456 .
O5 Zn1 O2 106.28(10) 4_466 .
O6 Zn2 O6 180.0 4_456 8_665
O6 Zn2 O4 85.89(10) 4_456 8_655
O6 Zn2 O4 94.11(10) 8_665 8_655
O6 Zn2 O4 94.11(10) 4_456 4_466
O6 Zn2 O4 85.89(10) 8_665 4_466
O4 Zn2 O4 180.00(13) 8_655 4_466
O6 Zn2 O2 89.70(9) 4_456 5_566
O6 Zn2 O2 90.30(9) 8_665 5_566
O4 Zn2 O2 90.72(9) 8_655 5_566
O4 Zn2 O2 89.28(9) 4_466 5_566
O6 Zn2 O2 90.30(9) 4_456 .
O6 Zn2 O2 89.70(9) 8_665 .
O4 Zn2 O2 89.28(9) 8_655 .
O4 Zn2 O2 90.72(9) 4_466 .
O2 Zn2 O2 180.0 5_566 .
C2 C1 C8 120.9(3) . .
C2 C1 O1 115.2(3) . .
C8 C1 O1 123.7(3) . .
C3 C2 C1 119.6(3) . .
C2 C3 C5 119.5(3) . .
C2 C3 C4 118.9(3) . .
C5 C3 C4 121.5(3) . .
O3 C4 O2 120.4(3) . .
O3 C4 C3 120.9(3) . .
O2 C4 C3 118.7(3) . .
C6 C5 C3 120.5(3) . .
C5 C6 C8 119.9(3) . .
C5 C6 C7 120.6(3) . .
C8 C6 C7 119.5(3) . .
O5 C7 O4 125.5(3) . .
O5 C7 C6 117.4(3) . .
O4 C7 C6 117.1(3) . .
C6 C8 C1 119.4(3) . .
C10 C9 C16 121.5(3) . .
C10 C9 O1 118.8(3) . .
C16 C9 O1 119.5(3) . .
C9 C10 C11 119.3(3) . .
C13 C11 C10 119.4(3) . .
C13 C11 C12 122.1(3) . .
C10 C11 C12 118.5(3) . .
O9 C12 O8 121.8(4) . .
O9 C12 C11 120.8(4) . .
O8 C12 C11 117.4(3) . .
C11 C13 C14 121.3(3) . .
C16 C14 C13 118.6(3) . .
C16 C14 C15 119.6(3) . .
C13 C14 C15 121.8(3) . .
O6 C15 O7 125.8(3) . .
O6 C15 C14 117.4(3) . .
O7 C15 C14 116.8(3) . .
C14 C16 C9 119.8(3) . .
C1 O1 C9 118.6(3) . .
C4 O2 Zn1 103.8(2) . .
C4 O2 Zn2 139.6(2) . .
Zn1 O2 Zn2 102.41(9) . .
C7 O4 Zn2 142.1(2) . 4_566
C7 O5 Zn1 125.3(2) . 4_566
C15 O6 Zn2 141.0(2) . 4_556
C15 O7 Zn1 126.6(2) . 4_556
C12 O8 Zn1 106.5(2) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O8 1.964(2) 2_564
Zn1 O7 1.972(3) 4_456
Zn1 O5 1.971(2) 4_466
Zn1 O2 1.995(2) .
Zn2 O6 2.033(2) 4_456
Zn2 O6 2.033(2) 8_665
Zn2 O4 2.025(2) 8_655
Zn2 O4 2.025(2) 4_466
Zn2 O2 2.309(2) 5_566
Zn2 O2 2.309(2) .
C1 C2 1.374(4) .
C1 C8 1.370(4) .
C1 O1 1.379(4) .
C2 C3 1.373(5) .
C3 C5 1.377(4) .
C3 C4 1.489(4) .
C4 O3 1.217(4) .
C4 O2 1.286(4) .
C5 C6 1.373(4) .
C6 C8 1.376(5) .
C6 C7 1.496(4) .
C7 O5 1.245(4) .
C7 O4 1.239(4) .
C9 C10 1.359(4) .
C9 C16 1.372(5) .
C9 O1 1.387(4) .
C10 C11 1.380(5) .
C11 C13 1.377(5) .
C11 C12 1.489(5) .
C12 O9 1.213(4) .
C12 O8 1.264(4) .
C13 C14 1.376(4) .
C14 C16 1.382(5) .
C14 C15 1.489(5) .
C15 O6 1.237(4) .
C15 O7 1.241(4) .
O4 Zn2 2.025(2) 4_566
O5 Zn1 1.971(2) 4_566
O6 Zn2 2.033(2) 4_556
O7 Zn1 1.972(3) 4_556
O8 Zn1 1.964(2) 2_565
