#------------------------------------------------------------------------------
#$Date: 2015-12-06 07:59:24 +0200 (Sun, 06 Dec 2015) $
#$Revision: 170783 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/36/4513685.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_4513685
loop_
_publ_author_name
'Deng, Mingli'
'Yang, Feilong'
'Yang, Pan'
'Li, Zhouxun'
'Sun, Jinyu'
'Yang, Yongtai'
'Chen, Zhenxia'
'Weng, Linhong'
'Ling, Yun'
'Zhou, Yaming'
_publ_section_title
;
 A Series of Metal--Organic Frameworks Built of Triazolate-Trinuclear and
 Paddlewheel Units: Solid-Solution Framework Approach for Optimizing
 CO2Adsorption and Separation
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5794
_journal_paper_doi               10.1021/acs.cgd.5b01155
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C45 H50 N10 O17 Zn5'
_chemical_formula_weight         1329.80
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1796(19)
_cell_length_b                   19.303(2)
_cell_length_c                   25.806(3)
_cell_measurement_reflns_used    4470
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.35
_cell_measurement_theta_min      2.59
_cell_volume                     7561.5(15)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1546
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_laue_measured_fraction_full 0.984
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34898
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_min         1.556
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6954
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0997P)²+0.1503P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3930
_reflns_number_total             6954
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b01155_si_002.cif
_cod_data_source_block           MAC-4-D
_cod_depositor_comments
'Adding full bibliography for 4513682--4513688.cif.'
_cod_original_cell_volume        7561.5(16)
_cod_database_code               4513685
_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.
;
_shelx_estimated_absorpt_t_min   0.688
_shelx_estimated_absorpt_t_max   0.782
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.69910(7) 0.7500 0.68767(4) 0.0294(3) Uani 1 2 d S T P
Zn2 Zn 0.52963(6) 0.96428(4) 0.54850(3) 0.0375(2) Uani 1 1 d . . .
Zn3 Zn 0.57345(5) 0.83853(4) 0.76664(3) 0.0301(2) Uani 1 1 d . . .
N1 N 0.6397(4) 0.8346(3) 0.6598(2) 0.0345(13) Uani 1 1 d . . .
N2 N 0.5803(3) 0.8694(3) 0.69184(19) 0.0326(12) Uani 1 1 d . . .
N3 N 0.5737(4) 0.9153(3) 0.61318(19) 0.0376(13) Uani 1 1 d . . .
N4 N 0.4607(3) 0.7859(3) 0.7840(2) 0.0364(13) Uani 1 1 d . . .
N5 N 0.3292(5) 0.7500 0.8057(3) 0.0307(17) Uani 1 2 d S T P
O1 O 0.5269(4) 1.0656(2) 0.5711(2) 0.0593(15) Uani 1 1 d . . .
O2 O 0.4859(4) 1.1207(2) 0.4990(2) 0.0562(14) Uani 1 1 d . . .
O3 O 0.6450(3) 0.9820(3) 0.5091(2) 0.0588(15) Uani 1 1 d . . .
O4 O 0.6027(4) 1.0383(3) 0.4384(2) 0.0584(14) Uani 1 1 d . . .
O5 O 0.8397(5) 1.1209(3) 0.3177(2) 0.082(2) Uani 1 1 d . . .
O6 O 0.9582(4) 1.0609(4) 0.3098(2) 0.094(2) Uani 1 1 d . . .
O7 O 0.6466(4) 0.7500 0.7575(2) 0.0312(14) Uani 1 2 d S T P
H7C H 0.6886 0.7500 0.7793 0.037 Uiso 1 2 d R U P
O8 O 0.5449(13) 1.2500 0.7061(5) 0.174(6) Uani 1 2 d S TU P
O9 O 0.9625(6) 0.9149(5) 0.4720(4) 0.146(4) Uani 1 1 d . U .
C1 C 0.6921(6) 0.8442(5) 0.5690(3) 0.068(3) Uani 1 1 d . . .
H1A H 0.7392 0.8151 0.5809 0.102 Uiso 1 1 calc R U .
H1B H 0.7161 0.8851 0.5533 0.102 Uiso 1 1 calc R U .
H1C H 0.6575 0.8194 0.5439 0.102 Uiso 1 1 calc R U .
C2 C 0.6351(5) 0.8642(4) 0.6139(2) 0.0395(17) Uani 1 1 d . . .
C3 C 0.5424(5) 0.9168(3) 0.6621(2) 0.0375(16) Uani 1 1 d . . .
C4 C 0.4737(6) 0.9658(5) 0.6805(3) 0.070(3) Uani 1 1 d . . .
H4A H 0.4174 0.9433 0.6801 0.105 Uiso 1 1 calc R U .
H4B H 0.4721 1.0055 0.6580 0.105 Uiso 1 1 calc R U .
H4C H 0.4873 0.9804 0.7151 0.105 Uiso 1 1 calc R U .
C5 C 0.5106(5) 1.1189(4) 0.5468(3) 0.0444(18) Uani 1 1 d . . .
C6 C 0.5157(6) 1.1878(4) 0.5741(3) 0.055(2) Uani 1 1 d . . .
C7 C 0.5262(9) 1.1878(5) 0.6267(4) 0.097(4) Uani 1 1 d . U .
H7 H 0.5309 1.1462 0.6447 0.117 Uiso 1 1 calc R U .
C8 C 0.5298(15) 1.2500 0.6528(6) 0.118(6) Uani 1 2 d S TU P
C9 C 0.5059(8) 1.2500 0.5475(4) 0.049(3) Uani 1 2 d S T P
H9 H 0.4931 1.2500 0.5122 0.059 Uiso 1 2 calc R U P
C10 C 0.8866(6) 1.0730(5) 0.3321(3) 0.061(2) Uani 1 1 d . . .
C11 C 0.8591(6) 1.0311(4) 0.3786(3) 0.065(2) Uani 1 1 d . . .
C12 C 0.9221(7) 0.9875(6) 0.4020(4) 0.097(4) Uani 1 1 d . . .
H12 H 0.9766 0.9803 0.3864 0.117 Uiso 1 1 calc R U .
C13 C 0.9013(7) 0.9551(7) 0.4491(5) 0.105(4) Uani 1 1 d . U .
C14 C 0.8153(7) 0.9623(6) 0.4689(4) 0.095(4) Uani 1 1 d . . .
H14 H 0.8002 0.9396 0.4995 0.114 Uiso 1 1 calc R U .
C15 C 0.7524(6) 1.0026(4) 0.4439(3) 0.061(2) Uani 1 1 d . . .
C16 C 0.7747(5) 1.0375(4) 0.3984(3) 0.0476(18) Uani 1 1 d . . .
H16 H 0.7332 1.0647 0.3815 0.057 Uiso 1 1 calc R U .
C17 C 0.6599(6) 1.0080(4) 0.4663(3) 0.0504(19) Uani 1 1 d . . .
C18 C 0.3500(6) 0.8784(4) 0.7980(5) 0.086(3) Uani 1 1 d . . .
H18A H 0.3961 0.9086 0.7862 0.129 Uiso 1 1 calc R U .
H18B H 0.3344 0.8902 0.8330 0.129 Uiso 1 1 calc R U .
H18C H 0.2993 0.8836 0.7761 0.129 Uiso 1 1 calc R U .
C19 C 0.3812(5) 0.8051(4) 0.7961(3) 0.0401(17) Uani 1 1 d . . .
C20 C 0.7783(9) 0.7500 0.8611(5) 0.086(4) Uani 1 2 d S T P
H20 H 0.7193 0.7500 0.8708 0.103 Uiso 1 2 calc R U P
C21 C 0.8118(14) 0.7500 0.9539(6) 0.170(10) Uani 1 2 d S TU P
H21A H 0.8527 0.7786 0.9725 0.254 Uiso 0.5 1 d R U P
H21B H 0.8145 0.7035 0.9670 0.254 Uiso 0.5 1 d R U P
H21C H 0.7533 0.7679 0.9582 0.254 Uiso 0.5 1 d R U P
C22 C 0.9268(11) 0.7500 0.8899(7) 0.121(7) Uani 1 2 d S T P
H22A H 0.9391 0.7288 0.8570 0.182 Uiso 0.5 1 d R U P
H22B H 0.9557 0.7244 0.9169 0.182 Uiso 0.5 1 d R U P
H22C H 0.9482 0.7968 0.8898 0.182 Uiso 0.5 1 d R U P
C23 C 0.570(3) 1.186(2) 0.7347(16) 0.203(17) Uani 0.5 1 d D U P
H23A H 0.6308 1.1710 0.7328 0.243 Uiso 0.5 1 d R U P
H23B H 0.5324 1.1482 0.7225 0.243 Uiso 0.5 1 d R U P
C24 C 0.526(5) 1.2138(3) 0.787(2) 0.51(6) Uani 0.5 1 d D U P
H24A H 0.5667 1.2129 0.8151 0.771 Uiso 0.5 1 d R U P
H24B H 0.4863 1.1751 0.7896 0.771 Uiso 0.5 1 d R U P
H24C H 0.4925 1.2557 0.7878 0.771 Uiso 0.5 1 d R U P
C25 C 0.9499(14) 0.8849(12) 0.5207(8) 0.198(8) Uani 1 1 d . U .
H25A H 0.9038 0.8501 0.5199 0.237 Uiso 1 1 d R U .
H25B H 0.9357 0.9195 0.5467 0.237 Uiso 1 1 d R U .
C26 C 1.0445(16) 0.8511(11) 0.5307(11) 0.273(14) Uani 1 1 d . U .
H26A H 1.0382 0.8026 0.5379 0.410 Uiso 1 1 d R U .
H26B H 1.0734 0.8733 0.5593 0.410 Uiso 1 1 d R U .
H26C H 1.0791 0.8571 0.4999 0.410 Uiso 1 1 d R U .
N6 N 0.8346(8) 0.7500 0.8987(4) 0.074(3) Uani 1 2 d S T P
O10 O 0.7925(5) 0.7500 0.8157(3) 0.069(2) Uani 1 2 d S T P
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
O7 Zn1 N5 108.9(3) . 6_657
O7 Zn1 N1 98.41(18) . 7_575
N5 Zn1 N1 118.71(17) 6_657 7_575
O7 Zn1 N1 98.41(18) . .
N5 Zn1 N1 118.71(18) 6_657 .
N1 Zn1 N1 109.6(3) 7_575 .
N3 Zn2 O4 100.2(2) . 5_676
N3 Zn2 O1 102.6(2) . .
O4 Zn2 O1 87.5(2) 5_676 .
N3 Zn2 O3 101.7(2) . .
O4 Zn2 O3 157.9(2) 5_676 .
O1 Zn2 O3 89.9(2) . .
N3 Zn2 O2 99.0(2) . 5_676
O4 Zn2 O2 88.1(2) 5_676 5_676
O1 Zn2 O2 158.4(2) . 5_676
O3 Zn2 O2 86.3(2) . 5_676
N3 Zn2 Zn2 178.12(17) . 5_676
O4 Zn2 Zn2 81.57(15) 5_676 5_676
O1 Zn2 Zn2 77.95(15) . 5_676
O3 Zn2 Zn2 76.45(15) . 5_676
O2 Zn2 Zn2 80.49(15) 5_676 5_676
O5 Zn3 N2 118.3(3) 2_675 .
O5 Zn3 N4 126.7(3) 2_675 .
N2 Zn3 N4 113.5(2) . .
O5 Zn3 O7 92.5(2) 2_675 .
N2 Zn3 O7 96.2(2) . .
N4 Zn3 O7 93.7(2) . .
O5 Zn3 O6 59.4(2) 2_675 2_675
N2 Zn3 O6 103.1(2) . 2_675
N4 Zn3 O6 98.0(2) . 2_675
O7 Zn3 O6 151.1(2) . 2_675
O5 Zn3 C10 29.4(3) 2_675 2_675
N2 Zn3 C10 115.8(3) . 2_675
N4 Zn3 C10 113.5(3) . 2_675
O7 Zn3 C10 121.3(3) . 2_675
O6 Zn3 C10 30.1(3) 2_675 2_675
C2 N1 N2 106.8(5) . .
C2 N1 Zn1 134.5(5) . .
N2 N1 Zn1 118.2(4) . .
C3 N2 N1 105.7(5) . .
C3 N2 Zn3 137.2(4) . .
N1 N2 Zn3 117.2(4) . .
C3 N3 C2 104.2(5) . .
C3 N3 Zn2 130.0(5) . .
C2 N3 Zn2 125.1(4) . .
C19 N4 N4 106.5(4) . 7_575
C19 N4 Zn3 133.6(5) . .
N4 N4 Zn3 119.85(15) 7_575 .
C19 N5 C19 104.2(7) 7_575 .
C19 N5 Zn1 126.8(4) 7_575 6_557
C19 N5 Zn1 126.8(4) . 6_557
C5 O1 Zn2 131.3(5) . .
C5 O2 Zn2 125.5(4) . 5_676
C17 O3 Zn2 131.9(6) . .
C17 O4 Zn2 124.7(5) . 5_676
C10 O5 Zn3 96.4(5) . 2_674
C10 O6 Zn3 83.3(6) . 2_674
Zn1 O7 Zn3 108.88(17) . 7_575
Zn1 O7 Zn3 108.88(17) . .
Zn3 O7 Zn3 112.8(3) 7_575 .
C8 O8 C23 121.9(17) . .
C8 O8 C23 121.9(17) . 7_585
C23 O8 C23 113(3) . 7_585
C13 O9 C25 122.5(12) . .
N1 C2 N3 111.3(6) . .
N1 C2 C1 123.7(6) . .
N3 C2 C1 125.0(6) . .
N2 C3 N3 112.0(6) . .
N2 C3 C4 124.0(6) . .
N3 C3 C4 124.0(6) . .
O1 C5 O2 124.6(7) . .
O1 C5 C6 119.3(6) . .
O2 C5 C6 116.0(6) . .
C7 C6 C9 120.2(8) . .
C7 C6 C5 118.0(7) . .
C9 C6 C5 121.7(7) . .
C6 C7 C8 119.4(9) . .
C7 C8 C7 121.2(13) . 7_585
C7 C8 O8 119.3(6) . .
C7 C8 O8 119.3(6) 7_585 .
C6 C9 C6 119.4(10) . 7_585
O5 C10 O6 120.4(8) . .
O5 C10 C11 119.1(8) . .
O6 C10 C11 120.4(9) . .
O5 C10 Zn3 54.2(4) . 2_674
O6 C10 Zn3 66.6(5) . 2_674
C11 C10 Zn3 168.9(7) . 2_674
C16 C11 C12 121.5(7) . .
C16 C11 C10 120.1(8) . .
C12 C11 C10 118.3(8) . .
C13 C12 C11 119.0(9) . .
O9 C13 C12 118.8(10) . .
O9 C13 C14 122.5(10) . .
C12 C13 C14 118.6(10) . .
C15 C14 C13 121.5(8) . .
C14 C15 C16 119.6(8) . .
C14 C15 C17 119.6(7) . .
C16 C15 C17 120.8(7) . .
C11 C16 C15 119.5(7) . .
O3 C17 O4 124.7(8) . .
O3 C17 C15 118.8(7) . .
O4 C17 C15 116.5(6) . .
N4 C19 N5 111.3(6) . .
N4 C19 C18 124.9(7) . .
N5 C19 C18 123.8(6) . .
O10 C20 N6 128.2(14) . .
O8 C23 C24 92(3) . .
C24 C24 C23 109.9(17) 7_585 .
O9 C25 C26 101.0(17) . .
C20 N6 C22 122.1(13) . .
C20 N6 C21 124.9(14) . .
C22 N6 C21 112.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.971(6) .
Zn1 N5 1.983(7) 6_657
Zn1 N1 1.998(5) 7_575
Zn1 N1 1.998(5) .
Zn2 N3 2.032(5) .
Zn2 O4 2.038(5) 5_676
Zn2 O1 2.041(5) .
Zn2 O3 2.054(5) .
Zn2 O2 2.061(5) 5_676
Zn2 Zn2 2.9962(15) 5_676
Zn3 O5 2.022(6) 2_675
Zn3 N2 2.022(5) .
Zn3 N4 2.040(5) .
Zn3 O7 2.051(3) .
Zn3 O6 2.290(7) 2_675
Zn3 C10 2.478(8) 2_675
N1 C2 1.319(8) .
N1 N2 1.395(7) .
N2 C3 1.326(8) .
N3 C3 1.349(8) .
N3 C2 1.358(8) .
N4 C19 1.299(8) .
N4 N4 1.387(11) 7_575
N5 C19 1.347(8) 7_575
N5 C19 1.347(8) .
N5 Zn1 1.983(7) 6_557
O1 C5 1.230(8) .
O2 C5 1.289(8) .
O2 Zn2 2.061(5) 5_676
O3 C17 1.233(8) .
O4 C17 1.270(9) .
O4 Zn2 2.038(5) 5_676
O5 C10 1.225(10) .
O5 Zn3 2.022(5) 2_674
O6 C10 1.251(10) .
O6 Zn3 2.290(7) 2_674
O7 Zn3 2.051(3) 7_575
O8 C8 1.393(17) .
O8 C23 1.49(4) .
O8 C23 1.49(4) 7_585
O9 C13 1.348(12) .
O9 C25 1.40(2) .
C1 C2 1.496(10) .
C3 C4 1.486(10) .
C5 C6 1.507(10) .
C6 C7 1.367(11) .
C6 C9 1.390(9) .
C7 C8 1.378(11) .
C8 C7 1.378(11) 7_585
C9 C6 1.390(9) 7_585
C10 C11 1.506(10) .
C10 Zn3 2.478(8) 2_674
C11 C16 1.385(11) .
C11 C12 1.409(12) .
C12 C13 1.403(13) .
C13 C14 1.409(14) .
C14 C15 1.392(12) .
C15 C16 1.395(10) .
C15 C17 1.522(12) .
C18 C19 1.494(10) .
C20 O10 1.191(14) .
C20 N6 1.293(15) .
C21 N6 1.464(18) .
C22 N6 1.418(18) .
C23 C24 1.60(2) .
C24 C24 1.399(10) 7_585
C25 C26 1.60(2) .
