#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:50:53 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/76/7057618.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_7057618
loop_
_publ_author_name
'Zhao, Yan-Ning'
'Zhang, Shu-Ran'
'Wang, Wei'
'Xu, Yan-Hong'
'Che, Guang-Bo'
_publ_section_title
;
 A 3D metal--organic framework with dual-aerial-octahedral trinucleate
 building units: synthesis, structure and fluorescence sensing properties
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14648
_journal_paper_doi               10.1039/C8NJ02078G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C50 H38 K N12 O14 Zn2'
_chemical_formula_weight         1200.76
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-07-23 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   19.630(5)
_cell_length_b                   19.630(5)
_cell_length_c                   19.630(5)
_cell_measurement_reflns_used    2231
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.8
_cell_volume                     7564(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36445
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.234
_platon_squeeze_details
;
;
_refine_diff_density_max         4.114
_refine_diff_density_min         -2.251
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2231
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.188
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.1343
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1417P)²+8.5418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3903
_refine_ls_wR_factor_ref         0.3990
_reflns_number_gt                1929
_reflns_number_total             2231
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c8nj02078g2.cif
_cod_data_source_block           yy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057618.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ac 2ab'
_cod_database_code               7057618
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'z, x, y'
'y, z, x'
'-z+1/2, -x, y+1/2'
'-y, z+1/2, -x+1/2'
'z+1/2, -x+1/2, -y'
'-y+1/2, -z, x+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'-z, -x, -y'
'-y, -z, -x'
'z-1/2, x, -y-1/2'
'y, -z-1/2, x-1/2'
'-z-1/2, x-1/2, y'
'y-1/2, z, -x-1/2'
'z, -x-1/2, y-1/2'
'-y-1/2, z-1/2, x'
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 0.89981(4) 0.10019(4) 0.60019(4) 0.0284(7) Uani 1 3 d SU
N1 N 0.7428(3) -0.2378(3) 0.4051(3) 0.0383(16) Uani 1 1 d .
H1 H 0.7063 -0.2574 0.4192 0.046 Uiso 1 1 calc R
N2 N 0.7364(3) -0.3207(3) 0.3246(3) 0.0370(15) Uani 1 1 d .
O1 O 0.8088(3) -0.0188(3) 0.6366(3) 0.0505(16) Uani 1 1 d .
C8 C 0.7703(4) -0.2639(4) 0.3478(3) 0.0336(16) Uani 1 1 d .
C5 C 0.7653(4) -0.1833(4) 0.4445(4) 0.0348(16) Uani 1 1 d .
C2 C 0.8024(3) -0.0759(4) 0.5302(3) 0.0321(15) Uani 1 1 d .
C3 C 0.8261(4) -0.0802(4) 0.4648(4) 0.048(2) Uani 1 1 d .
H3 H 0.8549 -0.0462 0.4487 0.057 Uiso 1 1 calc R
O2 O 0.8558(3) 0.0288(3) 0.5473(3) 0.0561(17) Uani 1 1 d .
C4 C 0.8093(5) -0.1327(4) 0.4222(4) 0.050(2) Uani 1 1 d .
H4 H 0.8272 -0.1344 0.3784 0.059 Uiso 1 1 calc R
C1 C 0.8234(3) -0.0189(4) 0.5760(3) 0.0319(15) Uani 1 1 d .
C6 C 0.7399(4) -0.1786(4) 0.5104(4) 0.048(2) Uani 1 1 d .
H6 H 0.7094 -0.2115 0.5259 0.057 Uiso 1 1 calc R
C7 C 0.7586(5) -0.1269(5) 0.5528(4) 0.050(2) Uani 1 1 d .
H7 H 0.7421 -0.1257 0.5972 0.060 Uiso 1 1 calc R
O3 O 0.8397(3) 0.1603(3) 0.6603(3) 0.086(4) Uani 1 3 d SU
C9 C 0.7664(15) 0.1595(15) 0.6326(15) 0.059(7) Uiso 0.33 1 d P
K1 K 1.0000 0.0000 0.5000 0.106(3) Uani 1 6 d S
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'
K K 0.2009 0.2494 '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 O2 99.9(3) . 7_665
O2 Zn1 O2 99.9(3) . 8_646
O2 Zn1 O2 99.9(3) 7_665 8_646
O2 Zn1 O3 117.9(2) . .
O2 Zn1 O3 117.9(2) 7_665 .
O2 Zn1 O3 117.9(2) 8_646 .
O2 Zn1 K1 62.1(2) . .
O2 Zn1 K1 62.1(2) 7_665 .
O2 Zn1 K1 62.1(2) 8_646 .
O3 Zn1 K1 180.00(17) . .
C8 N1 C5 128.9(6) . .
C8 N2 C8 113.6(6) 10_554 .
N2 C8 N1 120.6(6) 9 .
N2 C8 N2 126.4(6) 9 .
N1 C8 N2 113.0(6) . .
C4 C5 C6 118.1(6) . .
C4 C5 N1 124.9(6) . .
C6 C5 N1 117.0(6) . .
C3 C2 C7 117.7(6) . .
C3 C2 C1 121.2(6) . .
C7 C2 C1 121.1(6) . .
C2 C3 C4 122.5(7) . .
C1 O2 Zn1 121.2(5) . .
C1 O2 K1 118.0(5) . .
Zn1 O2 K1 83.3(2) . .
C3 C4 C5 119.8(7) . .
O1 C1 O2 123.4(6) . .
O1 C1 C2 121.5(6) . .
O2 C1 C2 115.1(6) . .
C7 C6 C5 121.4(7) . .
C6 C7 C2 120.5(7) . .
C9 O3 C9 109.7(11) 7_665 8_646
C9 O3 C9 109.7(11) 7_665 .
C9 O3 C9 109.7(11) 8_646 .
C9 O3 Zn1 109.2(12) 7_665 .
C9 O3 Zn1 109.2(12) 8_646 .
C9 O3 Zn1 109.2(12) . .
O2 K1 O2 58.88(17) 8_646 7_665
O2 K1 O2 121.12(17) 8_646 19_646
O2 K1 O2 180.0 7_665 19_646
O2 K1 O2 58.88(17) 8_646 .
O2 K1 O2 58.88(17) 7_665 .
O2 K1 O2 121.12(17) 19_646 .
O2 K1 O2 121.12(17) 8_646 13_756
O2 K1 O2 121.12(17) 7_665 13_756
O2 K1 O2 58.88(17) 19_646 13_756
O2 K1 O2 180.00(19) . 13_756
O2 K1 O2 180.000(1) 8_646 20_665
O2 K1 O2 121.12(17) 7_665 20_665
O2 K1 O2 58.88(17) 19_646 20_665
O2 K1 O2 121.12(17) . 20_665
O2 K1 O2 58.88(17) 13_756 20_665
O2 K1 Zn1 34.58(10) 8_646 .
O2 K1 Zn1 34.58(10) 7_665 .
O2 K1 Zn1 145.42(10) 19_646 .
O2 K1 Zn1 34.58(10) . .
O2 K1 Zn1 145.42(10) 13_756 .
O2 K1 Zn1 145.42(10) 20_665 .
O2 K1 Zn1 145.42(10) 8_646 13_756
O2 K1 Zn1 145.42(10) 7_665 13_756
O2 K1 Zn1 34.58(10) 19_646 13_756
O2 K1 Zn1 145.42(10) . 13_756
O2 K1 Zn1 34.58(10) 13_756 13_756
O2 K1 Zn1 34.58(10) 20_665 13_756
Zn1 K1 Zn1 180.00(2) . 13_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.947(5) .
Zn1 O2 1.947(5) 7_665
Zn1 O2 1.947(5) 8_646
Zn1 O3 2.045(11) .
Zn1 K1 3.4064(15) .
N1 C8 1.349(9) .
N1 C5 1.392(9) .
N2 C8 1.308(9) 10_554
N2 C8 1.375(9) .
O1 C1 1.223(9) .
C8 N2 1.308(9) 9
C5 C4 1.387(11) .
C5 C6 1.389(10) .
C2 C3 1.368(10) .
C2 C7 1.393(11) .
C2 C1 1.493(9) .
C3 C4 1.367(11) .
O2 C1 1.265(9) .
O2 K1 3.031(7) .
C6 C7 1.364(11) .
O3 C9 1.54(3) 7_665
O3 C9 1.54(3) 8_646
O3 C9 1.54(3) .
K1 O2 3.031(7) 8_646
K1 O2 3.031(7) 7_665
K1 O2 3.031(7) 19_646
K1 O2 3.031(7) 13_756
K1 O2 3.031(7) 20_665
K1 Zn1 3.4064(15) 13_756
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 0.000 677 204 ' '
2 0.000 0.500 0.500 677 203 ' '
3 0.500 0.500 0.000 677 204 ' '
4 0.500 1.000 0.500 677 204 ' '
