#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:06:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180529 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/98/7219837.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_7219837
loop_
_publ_author_name
'Song, Bai-Qiao'
'Qin, Chao'
'Zhang, Yu-Teng'
'Wu, Xue-Song'
'Liu, Hong-Sheng'
'Shao, Kui-Zhan'
'Su, Zhong-Min'
_publ_section_title
;
 Coordination assemblies of seven metal-organic frameworks based on a bent
 connector: structural diversity and properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3129
_journal_paper_doi               10.1039/C4CE02473G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C34 H26 N8 O6 Zn'
_chemical_formula_sum            'C34 H26 N8 O6 Zn'
_chemical_formula_weight         708.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-25 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 106.909(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   21.036(5)
_cell_length_b                   7.657(5)
_cell_length_c                   20.088(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3096(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17447
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.8613
_exptl_absorpt_correction_T_min  0.8276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0419P)²+1.3476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                3984
_reflns_number_total             5531
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce02473g2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7219835--7219840.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7219837
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.695754(18) 0.19455(4) -0.140553(18) 0.03438(13) Uani 1 1 d .
C1 C 0.79610(16) -0.0827(4) -0.07925(16) 0.0371(8) Uani 1 1 d .
H1 H 0.7655 -0.1471 -0.0641 0.045 Uiso 1 1 calc R
C2 C 0.84007(17) 0.1127(4) -0.12805(17) 0.0423(8) Uani 1 1 d .
H2 H 0.8451 0.2103 -0.1536 0.051 Uiso 1 1 calc R
C3 C 0.88902(17) 0.0010(4) -0.09694(18) 0.0457(9) Uani 1 1 d .
H3 H 0.9333 0.0073 -0.0964 0.055 Uiso 1 1 calc R
C4 C 0.94013(16) -0.2025(4) 0.04299(17) 0.0402(8) Uani 1 1 d .
H4 H 0.9475 -0.0840 0.0520 0.048 Uiso 1 1 calc R
C5 C 0.89596(15) -0.2576(4) -0.01856(16) 0.0328(7) Uani 1 1 d .
C6 C 0.88466(16) -0.4320(4) -0.03371(16) 0.0365(8) Uani 1 1 d .
H6 H 0.8550 -0.4676 -0.0755 0.044 Uiso 1 1 calc R
C7 C 0.91858(16) -0.5531(4) 0.01487(16) 0.0370(8) Uani 1 1 d .
H7 H 0.9118 -0.6716 0.0052 0.044 Uiso 1 1 calc R
C8 C 0.96260(15) -0.5014(4) 0.07785(15) 0.0309(7) Uani 1 1 d .
C9 C 0.97316(16) -0.3245(4) 0.09092(17) 0.0400(8) Uani 1 1 d .
H9 H 1.0029 -0.2878 0.1325 0.048 Uiso 1 1 calc R
C10 C 0.99180(15) -0.6364(4) 0.12972(15) 0.0326(7) Uani 1 1 d .
C11 C 1.05304(17) -0.7766(4) 0.22112(15) 0.0345(7) Uani 1 1 d .
C12 C 1.10714(16) -0.8263(4) 0.28283(16) 0.0372(8) Uani 1 1 d .
C13 C 1.1425(2) -0.7073(4) 0.33140(17) 0.0490(10) Uani 1 1 d .
H13 H 1.1333 -0.5888 0.3245 0.059 Uiso 1 1 calc R
C14 C 1.19122(19) -0.7614(4) 0.38994(17) 0.0454(9) Uani 1 1 d .
H14 H 1.2151 -0.6798 0.4218 0.054 Uiso 1 1 calc R
C15 C 1.20428(16) -0.9374(4) 0.40095(15) 0.0354(8) Uani 1 1 d .
C16 C 1.17057(16) -1.0585(4) 0.35321(16) 0.0387(8) Uani 1 1 d .
H16 H 1.1802 -1.1768 0.3602 0.046 Uiso 1 1 calc R
C17 C 1.12209(16) -1.0023(4) 0.29457(16) 0.0379(8) Uani 1 1 d .
H17 H 1.0990 -1.0842 0.2623 0.046 Uiso 1 1 calc R
C18 C 0.61449(17) -0.0266(4) -0.10195(19) 0.0394(8) Uani 1 1 d .
C19 C 0.55555(16) -0.1380(4) -0.10616(16) 0.0341(7) Uani 1 1 d .
C20 C 0.53380(18) -0.1652(4) -0.04828(18) 0.0468(9) Uani 1 1 d .
H20 H 0.5566 -0.1134 -0.0062 0.056 Uiso 1 1 calc R
C21 C 0.4794(2) -0.2668(5) -0.05166(19) 0.0535(10) Uani 1 1 d .
H21 H 0.4648 -0.2828 -0.0126 0.064 Uiso 1 1 calc R
C22 C 0.44625(17) -0.3453(4) -0.11437(19) 0.0451(9) Uani 1 1 d .
C23 C 0.46681(16) -0.3250(4) -0.17247(17) 0.0405(8) Uani 1 1 d .
H23 H 0.4449 -0.3816 -0.2137 0.049 Uiso 1 1 calc R
C24 C 0.52064(16) -0.2190(4) -0.16855(16) 0.0373(8) Uani 1 1 d .
H24 H 0.5341 -0.2007 -0.2082 0.045 Uiso 1 1 calc R
C25 C 0.3676(2) -0.5752(5) -0.15940(19) 0.0494(10) Uani 1 1 d .
C26 C 0.40605(19) -0.7214(5) -0.15497(19) 0.0565(10) Uani 1 1 d .
H26 H 0.4493 -0.7230 -0.1256 0.068 Uiso 1 1 calc R
C27 C 0.37999(18) -0.8671(4) -0.19464(17) 0.0455(9) Uani 1 1 d .
H27 H 0.4060 -0.9664 -0.1923 0.055 Uiso 1 1 calc R
C28 C 0.31533(16) -0.8647(4) -0.23769(15) 0.0322(7) Uani 1 1 d .
C29 C 0.27792(17) -0.7140(4) -0.24208(17) 0.0399(8) Uani 1 1 d .
H29 H 0.2346 -0.7109 -0.2713 0.048 Uiso 1 1 calc R
C30 C 0.30434(19) -0.5687(4) -0.20351(19) 0.0493(10) Uani 1 1 d .
H30 H 0.2794 -0.4669 -0.2074 0.059 Uiso 1 1 calc R
C31 C 0.28504(17) -1.0213(4) -0.28015(15) 0.0367(8) Uani 1 1 d .
C32 C 1.24702(17) -1.1309(4) 0.50254(16) 0.0375(8) Uani 1 1 d .
H32 H 1.2135 -1.2141 0.4892 0.045 Uiso 1 1 calc R
C33 C 1.33344(19) -0.9916(5) 0.55988(19) 0.0517(10) Uani 1 1 d .
H33 H 1.3715 -0.9606 0.5949 0.062 Uiso 1 1 calc R
C34 C 1.30836(18) -0.9027(5) 0.50080(18) 0.0495(9) Uani 1 1 d .
H34 H 1.3254 -0.8009 0.4874 0.059 Uiso 1 1 calc R
N1 N 0.78174(13) 0.0619(3) -0.11673(13) 0.0353(6) Uani 1 1 d .
N2 N 0.86032(13) -0.1242(3) -0.06608(13) 0.0328(6) Uani 1 1 d .
N3 N 0.96455(14) -0.7914(3) 0.13091(13) 0.0409(7) Uani 1 1 d .
N4 N 1.00363(15) -0.8795(3) 0.18897(14) 0.0434(7) Uani 1 1 d .
N5 N 1.04747(13) -0.6214(3) 0.18559(12) 0.0322(6) Uani 1 1 d .
N6 N 1.08954(16) -0.4738(4) 0.19986(16) 0.0457(8) Uani 1 1 d .
N7 N 1.25234(13) -0.9916(3) 0.46377(13) 0.0360(6) Uani 1 1 d .
N8 N 1.29474(13) -1.1354(3) 0.56139(13) 0.0369(6) Uani 1 1 d .
O1 O 0.61988(12) 0.0389(3) -0.15806(12) 0.0482(6) Uani 1 1 d .
O2 O 0.65658(12) -0.0045(3) -0.04427(12) 0.0535(7) Uani 1 1 d .
O1W O 0.71443(17) 0.1062(4) 0.09637(16) 0.0901(10) Uani 1 1 d .
H1W H 0.6982 0.0704 0.0547 0.108 Uiso 1 1 d R
O3 O 0.22501(12) -1.0216(3) -0.31213(13) 0.0543(7) Uani 1 1 d .
O4 O 0.32462(12) -1.1468(3) -0.28047(11) 0.0463(6) Uani 1 1 d .
O5 O 0.38902(14) -0.4345(4) -0.11478(15) 0.0775(10) Uani 1 1 d .
H6A H 1.135(2) -0.508(6) 0.202(2) 0.093 Uiso 1 1 d .
H6B H 1.090(2) -0.431(6) 0.241(2) 0.093 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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 O4 105.15(10) . 2_664
O1 Zn1 N1 111.67(11) . .
O4 Zn1 N1 118.70(11) 2_664 .
O1 Zn1 N8 115.25(11) . 2_765
O4 Zn1 N8 100.80(11) 2_664 2_765
N1 Zn1 N8 105.21(11) . 2_765
N1 C1 N2 111.2(3) . .
N1 C1 H1 124.4 . .
N2 C1 H1 124.4 . .
C3 C2 N1 110.2(3) . .
C3 C2 H2 124.9 . .
N1 C2 H2 124.9 . .
C2 C3 N2 106.0(3) . .
C2 C3 H3 127.0 . .
N2 C3 H3 127.0 . .
C9 C4 C5 119.4(3) . .
C9 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C6 C5 C4 121.6(3) . .
C6 C5 N2 121.0(3) . .
C4 C5 N2 117.4(3) . .
C5 C6 C7 118.3(3) . .
C5 C6 H6 120.8 . .
C7 C6 H6 120.8 . .
C6 C7 C8 121.4(3) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C9 C8 C7 118.6(3) . .
C9 C8 C10 122.9(3) . .
C7 C8 C10 118.4(3) . .
C4 C9 C8 120.7(3) . .
C4 C9 H9 119.7 . .
C8 C9 H9 119.6 . .
N3 C10 N5 109.4(3) . .
N3 C10 C8 123.4(3) . .
N5 C10 C8 127.1(3) . .
N4 C11 N5 109.1(3) . .
N4 C11 C12 124.6(3) . .
N5 C11 C12 126.2(3) . .
C13 C12 C17 118.1(3) . .
C13 C12 C11 123.4(3) . .
C17 C12 C11 118.5(3) . .
C14 C13 C12 121.2(3) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C15 119.6(3) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C16 C15 C14 120.6(3) . .
C16 C15 N7 120.6(3) . .
C14 C15 N7 118.8(3) . .
C15 C16 C17 119.2(3) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C16 C17 C12 121.4(3) . .
C16 C17 H17 119.3 . .
C12 C17 H17 119.3 . .
O2 C18 O1 123.3(3) . .
O2 C18 C19 119.0(3) . .
O1 C18 C19 117.7(3) . .
C20 C19 C24 118.1(3) . .
C20 C19 C18 120.8(3) . .
C24 C19 C18 121.1(3) . .
C21 C20 C19 121.3(3) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C20 C21 C22 118.9(3) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
C23 C22 O5 122.9(3) . .
C23 C22 C21 121.8(3) . .
O5 C22 C21 115.2(3) . .
C22 C23 C24 118.5(3) . .
C22 C23 H23 120.7 . .
C24 C23 H23 120.7 . .
C23 C24 C19 121.4(3) . .
C23 C24 H24 119.3 . .
C19 C24 H24 119.3 . .
C30 C25 C26 121.2(3) . .
C30 C25 O5 117.5(4) . .
C26 C25 O5 121.1(4) . .
C25 C26 C27 119.5(3) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C28 C27 C26 120.0(3) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 119.2(3) . .
C27 C28 C31 121.5(3) . .
C29 C28 C31 119.3(3) . .
C30 C29 C28 120.6(3) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C25 C30 C29 119.5(3) . .
C25 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
O3 C31 O4 124.4(3) . .
O3 C31 C28 119.8(3) . .
O4 C31 C28 115.8(3) . .
N8 C32 N7 111.9(3) . .
N8 C32 H32 124.1 . .
N7 C32 H32 124.1 . .
C34 C33 N8 110.1(3) . .
C34 C33 H33 124.9 . .
N8 C33 H33 124.9 . .
C33 C34 N7 106.4(3) . .
C33 C34 H34 126.8 . .
N7 C34 H34 126.8 . .
C1 N1 C2 105.4(3) . .
C1 N1 Zn1 126.8(2) . .
C2 N1 Zn1 127.3(2) . .
C1 N2 C3 107.3(3) . .
C1 N2 C5 126.7(3) . .
C3 N2 C5 125.3(3) . .
C10 N3 N4 107.3(3) . .
C11 N4 N3 108.1(2) . .
C10 N5 C11 106.0(3) . .
C10 N5 N6 124.7(2) . .
C11 N5 N6 129.3(3) . .
N5 N6 H6A 110(3) . .
N5 N6 H6B 109(3) . .
H6A N6 H6B 108(4) . .
C32 N7 C34 106.4(3) . .
C32 N7 C15 125.8(3) . .
C34 N7 C15 127.4(3) . .
C32 N8 C33 105.2(3) . .
C32 N8 Zn1 127.0(2) . 2_735
C33 N8 Zn1 127.6(2) . 2_735
C18 O1 Zn1 111.3(2) . .
C31 O4 Zn1 119.1(2) . 2_634
C22 O5 C25 120.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.940(2) .
Zn1 O4 1.945(2) 2_664
Zn1 N1 2.007(3) .
Zn1 N8 2.020(3) 2_765
C1 N1 1.324(4) .
C1 N2 1.337(4) .
C1 H1 0.9300 .
C2 C3 1.345(4) .
C2 N1 1.368(4) .
C2 H2 0.9300 .
C3 N2 1.373(4) .
C3 H3 0.9300 .
C4 C9 1.376(4) .
C4 C5 1.379(4) .
C4 H4 0.9300 .
C5 C6 1.375(4) .
C5 N2 1.449(4) .
C6 C7 1.385(4) .
C6 H6 0.9300 .
C7 C8 1.390(4) .
C7 H7 0.9300 .
C8 C9 1.385(4) .
C8 C10 1.470(4) .
C9 H9 0.9300 .
C10 N3 1.321(4) .
C10 N5 1.371(4) .
C11 N4 1.315(4) .
C11 N5 1.373(4) .
C11 C12 1.468(4) .
C12 C13 1.383(4) .
C12 C17 1.389(4) .
C13 C14 1.379(5) .
C13 H13 0.9300 .
C14 C15 1.380(4) .
C14 H14 0.9300 .
C15 C16 1.374(4) .
C15 N7 1.430(4) .
C16 C17 1.383(4) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 O2 1.248(4) .
C18 O1 1.269(4) .
C18 C19 1.487(4) .
C19 C20 1.383(5) .
C19 C24 1.400(4) .
C20 C21 1.370(5) .
C20 H20 0.9300 .
C21 C22 1.387(5) .
C21 H21 0.9300 .
C22 C23 1.366(4) .
C22 O5 1.382(4) .
C23 C24 1.377(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C30 1.368(5) .
C25 C26 1.369(5) .
C25 O5 1.390(4) .
C26 C27 1.388(5) .
C26 H26 0.9300 .
C27 C28 1.383(4) .
C27 H27 0.9300 .
C28 C29 1.385(4) .
C28 C31 1.502(4) .
C29 C30 1.377(4) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 O3 1.239(4) .
C31 O4 1.273(4) .
C32 N8 1.310(4) .
C32 N7 1.345(4) .
C32 H32 0.9300 .
C33 C34 1.336(5) .
C33 N8 1.375(4) .
C33 H33 0.9300 .
C34 N7 1.377(4) .
C34 H34 0.9300 .
N3 N4 1.391(3) .
N5 N6 1.412(4) .
N6 H6A 0.97(5) .
N6 H6B 0.88(4) .
N8 Zn1 2.020(3) 2_735
O1W H1W 0.8522 .
O4 Zn1 1.945(2) 2_634
