#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:49:54 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/96/4349636.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_4349636
loop_
_publ_author_name
'Xie, Wei'
'Qin, Jun-Sheng'
'He, Wen-Wen'
'Shao, Kui-Zhan'
'Su, Zhong-Min'
'Du, Dong-Ying'
'Li, Shun-Li'
'Lan, Ya-Qian'
_publ_section_title
;
 Encapsulation of an iridium complex in a metal--organic framework to give
 a composite with efficient white light emission
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              547
_journal_paper_doi               10.1039/C6QI00528D
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C66 H18 N21 O24 Zn8'
_chemical_formula_weight         2012.13
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-08 deposited with the CCDC.
2017-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            2
_cell_length_a                   20.034(5)
_cell_length_b                   20.034(5)
_cell_length_c                   30.459(5)
_cell_measurement_reflns_used    'total reflection'
_cell_measurement_temperature    293(2)
_cell_volume                     10587(4)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.2119
_diffrn_reflns_av_sigmaI/netI    0.1501
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            60098
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1986.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.906
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         6353
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1489P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2483
_refine_ls_wR_factor_ref         0.2822
_reflns_number_gt                3077
_reflns_number_total             6353
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6qi00528d2.cif
_cod_data_source_block           mm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' 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_database_code               4349636
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, -x, -z-1/2'
'-y, x-y, -z-1/2'
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_group
Zn1 Zn 0.3333 0.6667 0.39545(5) 0.0287(4) Uani 1 3 d S .
Zn2 Zn 0.49141(6) 0.64614(6) 0.43095(3) 0.0437(4) Uani 1 1 d . .
C1 C 0.1838(5) 0.5355(7) 0.3452(3) 0.060(3) Uani 1 1 d U .
C3 C 0.1726(6) 0.5254(6) 0.2966(3) 0.071(3) Uani 1 1 d U .
C2A C 0.2165(18) 0.5969(15) 0.2672(7) 0.055(4) Uani 0.50 1 d PU 1
C4A C 0.1372(13) 0.4641(12) 0.2736(7) 0.056(4) Uani 0.50 1 d PU 1
N4A N 0.084(2) 0.388(2) 0.2870(12) 0.079(6) Uani 0.25 1 d PU 1
C2B C 0.2149(18) 0.6104(16) 0.2791(8) 0.055(4) Uani 0.50 1 d PU 2
C4B C 0.1087(12) 0.4839(12) 0.2753(7) 0.053(4) Uani 0.50 1 d PU 2
N4B N 0.046(2) 0.435(2) 0.3030(12) 0.082(6) Uani 0.25 1 d PU 2
C5 C 0.5376(5) 0.8045(5) 0.4684(3) 0.0459(17) Uani 1 1 d U .
C6 C 0.4988(4) 0.8522(4) 0.4681(2) 0.0264(15) Uani 1 1 d DU .
C7 C 0.5425(4) 0.9292(4) 0.4894(3) 0.0459(18) Uani 1 1 d DU .
H7 H 0.5224 0.9622 0.4887 0.055 Uiso 1 1 calc R .
C8 C 0.6133(5) 0.9532(5) 0.5104(3) 0.0485(19) Uani 1 1 d DU .
C9 C 0.6446(5) 0.9064(5) 0.5099(3) 0.0489(18) Uani 1 1 d U .
H9 H 0.6897 0.9231 0.5260 0.059 Uiso 1 1 calc R .
C10 C 0.6179(5) 0.8399(5) 0.4891(3) 0.0515(19) Uani 1 1 d U .
H10 H 0.6469 0.8154 0.4871 0.062 Uiso 1 1 calc R .
C11 C 0.6531(7) 1.0313(5) 0.5328(3) 0.066(3) Uani 1 1 d DU .
N1 N 0.4908(4) 0.7411(4) 0.4459(2) 0.0351(16) Uani 1 1 d U .
N2 N 0.4310(4) 0.7524(4) 0.4345(2) 0.051(2) Uani 1 1 d U .
N3 N 0.4415(5) 0.8188(5) 0.4461(3) 0.058(2) Uani 1 1 d U .
O1 O 0.2455(4) 0.5844(4) 0.3600(2) 0.067(2) Uani 1 1 d U .
O2 O 0.1249(4) 0.4857(4) 0.3680(2) 0.068(2) Uani 1 1 d U .
O3 O 0.7090(4) 1.0505(3) 0.5523(2) 0.0587(19) Uani 1 1 d U .
O4 O 0.6105(4) 1.0637(4) 0.5324(2) 0.0595(18) Uani 1 1 d U .
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
O1 Zn1 O1 94.0(2) 4_565 .
O1 Zn1 O1 94.0(2) 4_565 3_665
O1 Zn1 O1 94.0(2) . 3_665
O1 Zn1 N2 84.3(3) 4_565 3_665
O1 Zn1 N2 88.2(3) . 3_665
O1 Zn1 N2 177.3(3) 3_665 3_665
O1 Zn1 N2 88.2(3) 4_565 .
O1 Zn1 N2 177.3(3) . .
O1 Zn1 N2 84.3(3) 3_665 .
N2 Zn1 N2 93.5(3) 3_665 .
O1 Zn1 N2 177.3(3) 4_565 4_565
O1 Zn1 N2 84.3(3) . 4_565
O1 Zn1 N2 88.2(3) 3_665 4_565
N2 Zn1 N2 93.5(3) 3_665 4_565
N2 Zn1 N2 93.5(3) . 4_565
O4 Zn2 N1 120.3(3) 10_656 .
O4 Zn2 O2 109.5(3) 10_656 3_665
N1 Zn2 O2 113.8(3) . 3_665
O4 Zn2 N3 98.5(3) 10_656 4_565
N1 Zn2 N3 103.1(3) . 4_565
O2 Zn2 N3 110.0(3) 3_665 4_565
O1 C1 O2 125.8(9) . .
O1 C1 C3 119.9(9) . .
O2 C1 C3 114.1(8) . .
C4A C3 C4B 38.2(12) . .
C4A C3 C1 130.3(13) . .
C4B C3 C1 127.9(12) . .
C4A C3 C2A 111.1(13) . .
C4B C3 C2A 103.2(15) . .
C1 C3 C2A 118.2(11) . .
C4A C3 C2B 126.6(14) . .
C4B C3 C2B 110.5(16) . .
C1 C3 C2B 103.1(12) . .
C2A C3 C2B 17.1(14) . .
C2A C2A C3 125.6(9) 8_556 .
C3 C4A N4A 129(2) . .
C3 C4A C4A 123.3(10) . 8_556
N4A C4A C4A 106.8(17) . 8_556
C3 C2B C2B 109.9(9) . 8_556
C3 C4B N4B 113(2) . .
C3 C4B C4B 120.0(10) . 8_556
N4B C4B C4B 126.5(17) . 8_556
N1 C5 C6 105.2(7) . .
N1 C5 C10 136.7(8) . .
C6 C5 C10 117.8(7) . .
N3 C6 C7 136.1(8) . .
N3 C6 C5 107.7(7) . .
C7 C6 C5 115.7(7) . .
C8 C7 C6 121.5(8) . .
C8 C7 H7 119.2 . .
C6 C7 H7 119.3 . .
C9 C8 C7 119.5(8) . .
C9 C8 C11 122.0(9) . .
C7 C8 C11 118.5(9) . .
C10 C9 C8 127.2(9) . .
C10 C9 H9 116.4 . .
C8 C9 H9 116.4 . .
C9 C10 C5 117.7(8) . .
C9 C10 H10 121.2 . .
C5 C10 H10 121.2 . .
O3 C11 O4 127.5(9) . .
O3 C11 C8 119.9(9) . .
O4 C11 C8 111.8(9) . .
C5 N1 N2 103.3(6) . .
C5 N1 Zn2 134.6(5) . .
N2 N1 Zn2 122.1(5) . .
N3 N2 N1 113.3(7) . .
N3 N2 Zn1 125.3(6) . .
N1 N2 Zn1 121.2(5) . .
C6 N3 N2 110.1(8) . .
C6 N3 Zn2 131.4(7) . 3_665
N2 N3 Zn2 118.0(6) . 3_665
C1 O1 Zn1 167.2(7) . .
C1 O2 Zn2 106.6(6) . 4_565
C11 O4 Zn2 115.8(6) . 9_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.020(6) 4_565
Zn1 O1 2.020(6) .
Zn1 O1 2.020(6) 3_665
Zn1 N2 2.197(7) 3_665
Zn1 N2 2.197(7) .
Zn1 N2 2.197(7) 4_565
Zn2 O4 1.945(6) 10_656
Zn2 N1 1.961(7) .
Zn2 O2 1.992(6) 3_665
Zn2 N3 2.123(8) 4_565
C1 O1 1.217(10) .
C1 O2 1.301(11) .
C1 C3 1.494(13) .
C3 C4A 1.28(2) .
C3 C4B 1.30(2) .
C3 C2A 1.54(3) .
C3 C2B 1.57(3) .
C2A C2A 1.05(4) 8_556
C4A N4A 1.41(4) .
C4A C4A 1.44(4) 8_556
C2B C2B 1.77(5) 8_556
C4B N4B 1.42(4) .
C4B C4B 1.54(4) 8_556
C5 N1 1.332(10) .
C5 C6 1.503(10) .
C5 C10 1.533(12) .
C6 N3 1.202(10) .
C6 C7 1.489(8) .
C7 C8 1.405(11) .
C7 H7 0.9300 .
C8 C9 1.365(12) .
C8 C11 1.517(8) .
C9 C10 1.323(12) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 O3 1.152(11) .
C11 O4 1.304(11) .
N1 N2 1.371(10) .
N2 N3 1.289(10) .
N3 Zn2 2.123(8) 3_665
O2 Zn2 1.992(6) 4_565
O4 Zn2 1.945(6) 9_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C3 C4A 140.1(19) . .
O2 C1 C3 C4A -36(2) . .
O1 C1 C3 C4B -170.1(17) . .
O2 C1 C3 C4B 14(2) . .
O1 C1 C3 C2A -32(2) . .
O2 C1 C3 C2A 151.9(17) . .
O1 C1 C3 C2B -40.5(18) . .
O2 C1 C3 C2B 143.4(15) . .
C4A C3 C2A C2A 2(2) . 8_556
C4B C3 C2A C2A -37.1(18) . 8_556
C1 C3 C2A C2A 175.7(7) . 8_556
C2B C3 C2A C2A -155(8) . 8_556
C4B C3 C4A N4A -88(4) . .
C1 C3 C4A N4A 15(4) . .
C2A C3 C4A N4A -172(3) . .
C2B C3 C4A N4A -164(3) . .
C4B C3 C4A C4A 82(2) . 8_556
C1 C3 C4A C4A -174.6(9) . 8_556
C2A C3 C4A C4A -2(2) . 8_556
C2B C3 C4A C4A 6(3) . 8_556
C4A C3 C2B C2B -5(2) . 8_556
C4B C3 C2B C2B -45.4(16) . 8_556
C1 C3 C2B C2B 175.1(6) . 8_556
C2A C3 C2B C2B 22(7) . 8_556
C4A C3 C4B N4B 99(3) . .
C1 C3 C4B N4B -10(3) . .
C2A C3 C4B N4B -153(3) . .
C2B C3 C4B N4B -137(2) . .
C4A C3 C4B C4B -73(2) . 8_556
C1 C3 C4B C4B 177.3(10) . 8_556
C2A C3 C4B C4B 34.5(16) . 8_556
C2B C3 C4B C4B 50.6(17) . 8_556
N1 C5 C6 N3 -3.1(10) . .
C10 C5 C6 N3 171.8(8) . .
N1 C5 C6 C7 -176.7(7) . .
C10 C5 C6 C7 -1.8(11) . .
N3 C6 C7 C8 -174.5(10) . .
C5 C6 C7 C8 -3.3(11) . .
C6 C7 C8 C9 2.7(13) . .
C6 C7 C8 C11 -177.8(8) . .
C7 C8 C9 C10 4.3(15) . .
C11 C8 C9 C10 -175.2(9) . .
C8 C9 C10 C5 -9.4(15) . .
N1 C5 C10 C9 -179.5(10) . .
C6 C5 C10 C9 7.7(12) . .
C9 C8 C11 O3 -4.7(15) . .
C7 C8 C11 O3 175.8(9) . .
C9 C8 C11 O4 -175.0(9) . .
C7 C8 C11 O4 5.5(12) . .
C6 C5 N1 N2 -0.7(8) . .
C10 C5 N1 N2 -174.1(10) . .
C6 C5 N1 Zn2 -177.6(5) . .
C10 C5 N1 Zn2 9.0(16) . .
O4 Zn2 N1 C5 24.6(9) 10_656 .
O2 Zn2 N1 C5 -108.2(8) 3_665 .
N3 Zn2 N1 C5 132.7(8) 4_565 .
O4 Zn2 N1 N2 -151.7(5) 10_656 .
O2 Zn2 N1 N2 75.4(6) 3_665 .
N3 Zn2 N1 N2 -43.6(6) 4_565 .
C5 N1 N2 N3 4.2(9) . .
Zn2 N1 N2 N3 -178.4(6) . .
C5 N1 N2 Zn1 179.4(5) . .
Zn2 N1 N2 Zn1 -3.2(8) . .
O1 Zn1 N2 N3 37.8(7) 4_565 .
O1 Zn1 N2 N3 -176(71) . .
O1 Zn1 N2 N3 132.1(7) 3_665 .
N2 Zn1 N2 N3 -46.3(8) 3_665 .
N2 Zn1 N2 N3 -140.1(6) 4_565 .
O1 Zn1 N2 N1 -136.7(6) 4_565 .
O1 Zn1 N2 N1 10(6) . .
O1 Zn1 N2 N1 -42.5(6) 3_665 .
N2 Zn1 N2 N1 139.1(5) 3_665 .
N2 Zn1 N2 N1 45.4(7) 4_565 .
C7 C6 N3 N2 177.4(9) . .
C5 C6 N3 N2 5.7(10) . .
C7 C6 N3 Zn2 -10.6(16) . 3_665
C5 C6 N3 Zn2 177.7(6) . 3_665
N1 N2 N3 C6 -6.7(10) . .
Zn1 N2 N3 C6 178.4(6) . .
N1 N2 N3 Zn2 -179.9(5) . 3_665
Zn1 N2 N3 Zn2 5.1(10) . 3_665
O2 C1 O1 Zn1 -36(4) . .
C3 C1 O1 Zn1 149(3) . .
O1 Zn1 O1 C1 -97(4) 4_565 .
O1 Zn1 O1 C1 169(4) 3_665 .
N2 Zn1 O1 C1 -13(4) 3_665 .
N2 Zn1 O1 C1 117(6) . .
N2 Zn1 O1 C1 81(4) 4_565 .
O1 C1 O2 Zn2 2.3(14) . 4_565
C3 C1 O2 Zn2 178.2(8) . 4_565
O3 C11 O4 Zn2 -0.1(15) . 9_566
C8 C11 O4 Zn2 169.2(6) . 9_566
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 -0.013 -0.008 -0.001 7893 4975 ' '
