#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:31:26 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185254 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/58/7225810.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_7225810
loop_
_publ_author_name
'Xiao, Yu'
'Wang, Shuai-Hua'
'Xu, Jian-Gang'
'Sun, Cai'
'Li, Rong'
'Zhao, Ya-Ping'
'Yan, Yong'
'Zheng, Fa-Kun'
'Guo, Guo-Cong'
_publ_section_title
;
 An enhanced extended hook method to realize tetranuclear metal clusters
 embedded in energetic metal--organic framework channels
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5803
_journal_paper_doi               10.1039/C6CE00892E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C28 H41.70 N12.40 O18.45 Zn4'
_chemical_formula_sum            'C28 H41.7 N12.4 O18.45 Zn4'
_chemical_formula_weight         1108.72
_chemical_melting_point          ?
_chemical_name_common            'C28 H41.70 N12.40 O18.45 Zn4'
_space_group_crystal_system      tetragonal
_space_group_IT_number           81
_space_group_name_Hall           'P -4'
_space_group_name_H-M_alt        'P -4'
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-06-15 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.952(2)
_cell_length_b                   14.952(2)
_cell_length_c                   9.0826(18)
_cell_measurement_reflns_used    8054
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2030.5(6)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21606
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.046
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    2.426
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.707
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4655
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0520P)²+2.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4278
_reflns_number_total             4655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00892e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225810.cif.
;
_cod_original_cell_volume        2030.5(7)
_cod_original_formula_sum        'C28 H41.70 N12.40 O18.45 Zn4'
_cod_database_code               7225810
_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           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.29197(5) 0.00616(7) 1.01181(8) 0.01962(17) Uani 1 1 d . . . . .
Zn2 Zn 0.50719(11) 0.33627(7) -0.00282(18) 0.0501(3) Uani 1 1 d . . . . .
O2WA O 0.4711(9) 0.2046(7) -0.0571(16) 0.055(4) Uani 0.80(2) 1 d . . P A 1
O2WB O 0.513(4) 0.206(3) 0.024(6) 0.055(4) Uani 0.20(2) 1 d . . P A 2
O11 O 0.4362(7) 0.3219(8) 0.1853(11) 0.068(3) Uani 1 1 d . . . . .
O12 O 0.3147(6) 0.4008(7) 0.1647(11) 0.064(3) Uani 1 1 d . . . . .
N11 N 0.0881(5) 0.2006(5) 1.0520(7) 0.0243(15) Uani 1 1 d . . . . .
N12 N 0.0696(7) 0.1400(7) 1.1555(13) 0.047(3) Uani 1 1 d . . . . .
N13 N 0.1367(8) 0.0837(7) 1.1690(12) 0.050(3) Uani 1 1 d . . . . .
N14 N 0.1988(5) 0.1039(5) 1.0647(8) 0.0269(17) Uani 1 1 d . . . . .
N15 N 0.2314(8) 0.2598(8) 0.6219(10) 0.055(3) Uani 1 1 d D . . . .
H15C H 0.2229(19) 0.3143(14) 0.651(3) 0.066 Uiso 1 1 d D U . . .
C11 C 0.1701(6) 0.1743(6) 0.9976(15) 0.0365(17) Uani 1 1 d . . . . .
C12 C 0.2253(8) 0.2282(9) 0.8895(11) 0.046(2) Uani 1 1 d . . . . .
H12A H 0.2163 0.2919 0.9035 0.056 Uiso 1 1 calc R U . . .
H12B H 0.2885 0.2146 0.8990 0.056 Uiso 1 1 calc R U . . .
C13 C 0.1909(9) 0.1990(10) 0.7488(14) 0.058(3) Uani 1 1 d D . . . .
H13A H 0.1261 0.2035 0.7483 0.070 Uiso 1 1 calc R U . . .
H13B H 0.2070 0.1370 0.7321 0.070 Uiso 1 1 calc R U . . .
C14 C 0.3308(8) 0.2423(11) 0.6058(15) 0.053(4) Uani 1 1 d D . . . .
H14A H 0.3609 0.2575 0.6970 0.064 Uiso 1 1 calc R U . . .
H14B H 0.3406 0.1792 0.5867 0.064 Uiso 1 1 calc R U . . .
C15 C 0.3695(8) 0.2964(13) 0.4823(18) 0.080(5) Uani 1 1 d . . . . .
H15A H 0.3740 0.3583 0.5135 0.096 Uiso 1 1 calc R U . . .
H15B H 0.4296 0.2752 0.4620 0.096 Uiso 1 1 calc R U . . .
C16 C 0.3188(9) 0.2925(10) 0.3506(16) 0.062(4) Uani 1 1 d . . . . .
H16A H 0.3235 0.2296 0.3211 0.075 Uiso 1 1 calc R U . . .
C17 C 0.3586(7) 0.3426(8) 0.2203(12) 0.041(2) Uani 1 1 d . . . . .
C18 C 0.2228(10) 0.3072(16) 0.3591(17) 0.084(7) Uani 1 1 d . . . . .
H18A H 0.1953 0.2949 0.2645 0.101 Uiso 1 1 calc R U . . .
H18B H 0.2105 0.3689 0.3851 0.101 Uiso 1 1 calc R U . . .
C19 C 0.1821(10) 0.2394(12) 0.486(2) 0.092(6) Uani 1 1 d D . . . .
H19A H 0.1186 0.2498 0.4993 0.110 Uiso 1 1 calc R U . . .
H19B H 0.1909 0.1775 0.4575 0.110 Uiso 1 1 calc R U . . .
O21 O 0.4170(5) -0.0687(5) 0.8775(7) 0.0340(17) Uani 1 1 d . . . . .
O22 O 0.3403(5) 0.0520(4) 0.8170(7) 0.0301(14) Uani 1 1 d . . . . .
O23 O 0.3405(5) -0.0326(4) 0.2102(7) 0.0309(15) Uani 1 1 d . . . . .
O24 O 0.4242(7) 0.0822(6) 0.1641(8) 0.053(2) Uani 1 1 d . . . . .
C21 C 0.4013(6) -0.0047(8) 0.7920(7) 0.0213(17) Uani 1 1 d . . . . .
C22 C 0.4532(6) 0.0005(7) 0.6511(7) 0.0183(17) Uani 1 1 d . . . . .
C23 C 0.4068(4) 0.0072(6) 0.5155(8) 0.0219(14) Uani 1 1 d . . . . .
H23A H 0.3449 0.0129 0.5151 0.026 Uiso 1 1 calc R U . . .
C24 C 0.4528(6) 0.0055(7) 0.3843(8) 0.0213(19) Uani 1 1 d . . . . .
C25 C 0.4029(6) 0.0204(6) 0.2401(8) 0.023(2) Uani 1 1 d . . . . .
OH O 0.411(2) 0.401(3) -0.112(3) 0.044(4) Uani 0.6 1 d . U P A 1
H1A H 0.4392 0.4199 -0.1837 0.066 Uiso 0.6 1 d R U P A 1
O3W O -0.0218(14) 0.162(2) 0.511(4) 0.130(10) Uani 0.5 1 d . . P B 1
N31 N 0.427(6) 0.412(7) -0.126(7) 0.065(9) Uani 0.4 1 d D U P A 2
N32 N 0.452(2) 0.443(2) -0.239(3) 0.066(6) Uani 0.4 1 d D U P A 2
N33 N 0.5000 0.5000 -0.327(3) 0.116(6) Uani 0.8 2 d DS TU P A 2
O5W O 0.0000 0.0000 0.585(6) 0.12(2) Uani 0.25 2 d S TU P C 2
O4W O 0.5615(8) 0.2100(8) 0.3064(16) 0.093(4) 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
O23 Zn1 O22 138.0(2) 1_556 .
O23 Zn1 N11 107.1(3) 1_556 3_557
O22 Zn1 N11 102.9(3) . 3_557
O23 Zn1 N14 103.6(3) 1_556 .
O22 Zn1 N14 101.7(3) . .
N11 Zn1 N14 95.9(3) 3_557 .
O23 Zn1 C21 116.2(3) 1_556 .
O22 Zn1 C21 28.7(3) . .
N11 Zn1 C21 99.2(3) 3_557 .
N14 Zn1 C21 130.3(3) . .
O2WB Zn2 N31 131(3) . .
O2WB Zn2 O11 79.1(12) . .
N31 Zn2 O11 102.5(19) . .
OH Zn2 O11 95.5(7) . .
O2WB Zn2 O12 84.5(12) . 4_655
N31 Zn2 O12 95(2) . 4_655
OH Zn2 O12 101.7(8) . 4_655
O11 Zn2 O12 161.1(4) . 4_655
OH Zn2 OH 118.0(18) . 4_655
O11 Zn2 OH 88.8(8) . 4_655
O12 Zn2 OH 90.1(7) 4_655 4_655
OH Zn2 O2WA 98.8(11) . .
O11 Zn2 O2WA 87.9(5) . .
O12 Zn2 O2WA 81.7(4) 4_655 .
OH Zn2 O2WA 143.3(10) 4_655 .
O2WB Zn2 N31 122(3) . 4_655
N31 Zn2 N31 107(5) . 4_655
O11 Zn2 N31 84.5(17) . 4_655
O12 Zn2 N31 96.3(15) 4_655 4_655
C17 O11 Zn2 132.9(8) . .
C17 O12 Zn2 134.9(8) . 3_565
N12 N11 C11 104.1(8) . .
N12 N11 Zn1 120.7(6) . 4_557
C11 N11 Zn1 134.5(6) . 4_557
N13 N12 N11 110.0(9) . .
N12 N13 N14 108.3(9) . .
C11 N14 N13 106.5(8) . .
C11 N14 Zn1 133.5(7) . .
N13 N14 Zn1 117.5(6) . .
C19 N15 C14 112.0(11) . .
C19 N15 C13 107.5(10) . .
C14 N15 C13 110.2(10) . .
C19 N15 H15C 112(2) . .
C14 N15 H15C 110(2) . .
C13 N15 H15C 105(2) . .
N14 C11 N11 111.0(8) . .
N14 C11 C12 124.0(10) . .
N11 C11 C12 124.5(10) . .
C13 C12 C11 102.7(9) . .
C13 C12 H12A 111.2 . .
C11 C12 H12A 111.2 . .
C13 C12 H12B 111.2 . .
C11 C12 H12B 111.2 . .
H12A C12 H12B 109.1 . .
C12 C13 N15 109.5(9) . .
C12 C13 H13A 109.8 . .
N15 C13 H13A 109.8 . .
C12 C13 H13B 109.8 . .
N15 C13 H13B 109.8 . .
H13A C13 H13B 108.2 . .
C15 C14 N15 111.0(10) . .
C15 C14 H14A 109.4 . .
N15 C14 H14A 109.4 . .
C15 C14 H14B 109.4 . .
N15 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C16 C15 C14 113.7(12) . .
C16 C15 H15A 108.8 . .
C14 C15 H15A 108.8 . .
C16 C15 H15B 108.8 . .
C14 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
C15 C16 C18 118.5(13) . .
C15 C16 C17 115.2(12) . .
C18 C16 C17 110.7(11) . .
C15 C16 H16A 103.4 . .
C18 C16 H16A 103.4 . .
C17 C16 H16A 103.4 . .
O12 C17 O11 125.6(10) . .
O12 C17 C16 118.0(10) . .
O11 C17 C16 116.3(10) . .
C16 C18 C19 108.0(12) . .
C16 C18 H18A 110.1 . .
C19 C18 H18A 110.1 . .
C16 C18 H18B 110.1 . .
C19 C18 H18B 110.1 . .
H18A C18 H18B 108.4 . .
N15 C19 C18 105.9(13) . .
N15 C19 H19A 110.6 . .
C18 C19 H19A 110.6 . .
N15 C19 H19B 110.6 . .
C18 C19 H19B 110.6 . .
H19A C19 H19B 108.7 . .
C21 O22 Zn1 100.8(5) . .
C25 O23 Zn1 106.2(6) . 1_554
O21 C21 O22 122.3(7) . .
O21 C21 C22 118.1(9) . .
O22 C21 C22 119.5(9) . .
O21 C21 Zn1 71.8(5) . .
O22 C21 Zn1 50.5(4) . .
C22 C21 Zn1 169.6(7) . .
C22 C22 C23 119.4(4) 2_655 .
C22 C22 C21 121.2(4) 2_655 .
C23 C22 C21 119.5(7) . .
C24 C23 C22 120.4(6) . .
C24 C23 H23A 119.8 . .
C22 C23 H23A 119.8 . .
C23 C24 C24 119.9(4) . 2_655
C23 C24 C25 119.8(8) . .
C24 C24 C25 120.2(5) 2_655 .
O24 C25 O23 124.1(9) . .
O24 C25 C24 118.6(9) . .
O23 C25 C24 117.3(8) . .
Zn2 OH Zn2 117.4(15) . 3_565
Zn2 OH H1A 101.1 . .
Zn2 OH H1A 116.7 3_565 .
N32 N31 Zn2 121(7) . .
N32 N31 Zn2 117(7) . 3_565
Zn2 N31 Zn2 113(3) . 3_565
N31 N32 N33 156(5) . .
N32 N33 N32 109(3) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O23 2.027(6) 1_556
Zn1 O22 2.030(6) .
Zn1 N11 2.047(7) 3_557
Zn1 N14 2.076(7) .
Zn1 C21 2.585(8) .
Zn2 O2WB 1.97(4) .
Zn2 N31 1.99(9) .
Zn2 OH 2.00(4) .
Zn2 O11 2.023(9) .
Zn2 O12 2.039(8) 4_655
Zn2 OH 2.06(4) 4_655
Zn2 O2WA 2.100(11) .
Zn2 N31 2.16(11) 4_655
O11 C17 1.242(14) .
O12 C17 1.201(15) .
O12 Zn2 2.039(8) 3_565
N11 N12 1.334(12) .
N11 C11 1.380(12) .
N11 Zn1 2.047(7) 4_557
N12 N13 1.316(12) .
N13 N14 1.360(12) .
N14 C11 1.290(13) .
N15 C19 1.47(2) .
N15 C14 1.516(17) .
N15 C13 1.588(16) .
N15 H15C 0.866(15) .
C11 C12 1.513(13) .
C12 C13 1.445(15) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.500(17) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.42(2) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C18 1.453(19) .
C16 C17 1.521(14) .
C16 H16A 0.9800 .
C18 C19 1.65(2) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
O21 C21 1.255(12) .
O22 C21 1.265(13) .
O23 C25 1.254(12) .
O23 Zn1 2.027(6) 1_554
O24 C25 1.197(12) .
C21 C22 1.499(10) .
C22 C22 1.399(17) 2_655
C22 C23 1.418(10) .
C23 C24 1.376(12) .
C23 H23A 0.9300 .
C24 C24 1.420(18) 2_655
C24 C25 1.523(11) .
OH Zn2 2.06(4) 3_565
OH H1A 0.8216 .
N31 N32 1.19(2) .
N31 Zn2 2.16(11) 3_565
N32 N33 1.379(18) .
N33 N32 1.379(18) 2_665
O5W O5W 1.54(12) 3_556
