#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:38:32 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/45/7224557.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_7224557
loop_
_publ_author_name
'Li, Quan-Quan'
'Zhang, Wen-Qian'
'Ren, Chun-Yan'
'Fan, Yan-Ping'
'Li, Jian-Li'
'Liu, Ping'
'Wang, Yao-Yu'
_publ_section_title
;
 Reaction-determined assemblies of 0D to 3D complexes: structural
 diversities and luminescence properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3358
_journal_paper_doi               10.1039/C6CE00273K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C26 H12 N4 O12 Zn2'
_chemical_formula_weight         703.14
_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
;
2016-03-02 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.608(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9827(3)
_cell_length_b                   14.5526(5)
_cell_length_c                   22.3790(11)
_cell_measurement_reflns_used    5705
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.61
_cell_volume                     2537.06(19)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11941
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  0.7700
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.250
_refine_diff_density_min         -2.250
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         4442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.1465
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+145.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2996
_refine_ls_wR_factor_ref         0.3159
_reflns_number_gt                4032
_reflns_number_total             4442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00273k2.cif
_cod_data_source_block           3
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224556--7224565.cif.
;
_cod_original_cell_volume        2537.06(18)
_cod_original_sg_symbol_H-M      'P21/c '
_cod_database_code               7224557
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.6883(2) 0.40334(12) 0.37128(8) 0.0275(5) Uani 1 1 d . . .
Zn2 Zn 0.8174(2) 0.23815(13) 0.27342(8) 0.0305(5) Uani 1 1 d . . .
O1 O 0.7109(15) 0.4626(8) 0.2952(5) 0.041(3) Uani 1 1 d . . .
O2 O 0.8001(15) 0.3651(8) 0.2330(5) 0.042(3) Uani 1 1 d . . .
O3 O 0.900(4) 0.601(2) 0.0175(14) 0.048(9) Uani 0.42(3) 1 d P A 1
O4 O 0.799(4) 0.474(2) 0.0226(14) 0.050(9) Uani 0.42(3) 1 d P A 1
O3' O 0.946(3) 0.5029(16) 0.0494(10) 0.051(7) Uani 0.58(3) 1 d P A 2
O4' O 0.743(3) 0.5821(16) -0.0034(10) 0.052(7) Uani 0.58(3) 1 d P A 2
O5 O 0.4999(15) 0.8152(8) 0.1348(5) 0.040(3) Uani 1 1 d . . .
O6 O 0.4291(14) 0.7431(8) 0.2131(5) 0.040(3) Uani 1 1 d . . .
O7 O 0.337(3) 0.6463(19) 0.0454(11) 0.050(7) Uani 0.61(3) 1 d P B 3
O8 O 0.325(3) 0.6471(15) -0.0505(10) 0.050(7) Uani 0.61(3) 1 d P B 3
O7' O 0.255(4) 0.704(2) 0.0003(15) 0.049(11) Uani 0.39(3) 1 d P B 4
O8' O 0.404(5) 0.597(3) 0.0316(16) 0.047(10) Uani 0.39(3) 1 d P B 4
O9 O 0.5116(17) 0.9528(9) -0.1173(6) 0.053(3) Uani 1 1 d . B .
O10 O 0.7406(15) 0.4869(8) 0.4409(5) 0.042(3) Uani 1 1 d . . .
O11 O 1.1044(15) 0.8222(8) 0.0968(5) 0.043(3) Uani 1 1 d . . .
O12 O 0.9729(15) 0.7586(8) 0.1617(5) 0.042(3) Uani 1 1 d . . .
N1 N 0.819(2) 0.5528(11) 0.0473(7) 0.046(4) Uani 1 1 d . . .
N2 N 0.401(2) 0.6696(11) 0.0015(7) 0.045(4) Uani 1 1 d . . .
N3 N 0.8041(18) 0.0929(10) 0.2911(7) 0.041(3) Uani 1 1 d . . .
N4 N 0.8778(18) 0.1784(10) 0.1958(6) 0.039(3) Uani 1 1 d . . .
C1 C 0.750(2) 0.4410(13) 0.2478(8) 0.042(4) Uani 1 1 d . . .
C2 C 0.729(2) 0.5165(13) 0.1982(8) 0.042(4) Uani 1 1 d . A .
C3 C 0.782(2) 0.5049(13) 0.1466(8) 0.043(4) Uani 1 1 d . . .
H3 H 0.8327 0.4492 0.1406 0.051 Uiso 1 1 calc R A .
C4 C 0.766(2) 0.5724(13) 0.1000(8) 0.043(4) Uani 1 1 d . A .
C5 C 0.683(2) 0.6566(13) 0.1104(8) 0.043(4) Uani 1 1 d . . .
C6 C 0.620(2) 0.6663(13) 0.1614(8) 0.042(4) Uani 1 1 d . A .
C7 C 0.649(2) 0.5981(12) 0.2040(8) 0.042(4) Uani 1 1 d . . .
H7 H 0.6103 0.6076 0.2399 0.051 Uiso 1 1 calc R A .
C8 C 0.510(2) 0.7476(13) 0.1696(8) 0.043(4) Uani 1 1 d . . .
C9 C 0.676(2) 0.7303(13) 0.0613(8) 0.042(4) Uani 1 1 d . A .
C10 C 0.535(2) 0.7384(13) 0.0119(8) 0.043(4) Uani 1 1 d . A .
C11 C 0.516(2) 0.8080(13) -0.0288(8) 0.044(4) Uani 1 1 d . . .
H11 H 0.4153 0.8132 -0.0588 0.052 Uiso 1 1 calc R B .
C12 C 0.647(2) 0.8722(13) -0.0259(8) 0.043(4) Uani 1 1 d . B .
C13 C 0.791(2) 0.8619(13) 0.0186(8) 0.043(4) Uani 1 1 d . . .
H13 H 0.8830 0.9017 0.0195 0.051 Uiso 1 1 calc R B .
C14 C 0.806(2) 0.7932(12) 0.0633(8) 0.042(4) Uani 1 1 d . A .
C15 C 0.971(2) 0.7913(13) 0.1127(8) 0.042(4) Uani 1 1 d . . .
C16 C 0.633(2) 0.9518(13) -0.0720(8) 0.044(4) Uani 1 1 d . . .
C17 C 0.768(2) 0.0524(13) 0.3372(8) 0.044(4) Uani 1 1 d . . .
H17 H 0.7659 0.0892 0.3710 0.053 Uiso 1 1 calc R . .
C18 C 0.732(2) -0.0394(13) 0.3431(8) 0.044(4) Uani 1 1 d . . .
H18 H 0.7063 -0.0649 0.3781 0.053 Uiso 1 1 calc R . .
C19 C 0.738(2) -0.0891(13) 0.2913(8) 0.045(4) Uani 1 1 d . . .
H19 H 0.7134 -0.1516 0.2916 0.054 Uiso 1 1 calc R . .
C20 C 0.776(2) -0.0539(13) 0.2401(8) 0.045(4) Uani 1 1 d . . .
H20 H 0.7768 -0.0907 0.2062 0.053 Uiso 1 1 calc R . .
C21 C 0.815(2) 0.0413(13) 0.2399(8) 0.044(4) Uani 1 1 d . . .
C22 C 0.856(2) 0.0876(13) 0.1913(8) 0.043(4) Uani 1 1 d . . .
C23 C 0.883(2) 0.0456(13) 0.1363(8) 0.044(4) Uani 1 1 d . . .
H23 H 0.8700 -0.0176 0.1313 0.053 Uiso 1 1 calc R . .
C24 C 0.925(2) 0.0939(13) 0.0940(8) 0.045(4) Uani 1 1 d . . .
H24 H 0.9348 0.0653 0.0578 0.054 Uiso 1 1 calc R . .
C25 C 0.957(2) 0.1864(13) 0.1005(8) 0.045(4) Uani 1 1 d . . .
H25 H 0.9966 0.2200 0.0711 0.053 Uiso 1 1 calc R . .
C26 C 0.927(2) 0.2263(13) 0.1516(8) 0.044(4) Uani 1 1 d . . .
H26 H 0.9423 0.2895 0.1564 0.053 Uiso 1 1 calc R . .
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
O10 Zn1 O1 112.2(5) . .
O10 Zn1 O5 119.4(5) . 2_645
O1 Zn1 O5 116.4(5) . 2_645
O10 Zn1 O11 93.8(5) . 2_745
O1 Zn1 O11 109.9(5) . 2_745
O5 Zn1 O11 101.4(5) 2_645 2_745
O10 Zn1 C16 27.9(5) . 4_576
O1 Zn1 C16 97.4(6) . 4_576
O5 Zn1 C16 111.2(5) 2_645 4_576
O11 Zn1 C16 121.5(5) 2_745 4_576
O12 Zn2 O2 98.8(5) 2_745 .
O12 Zn2 O6 124.7(5) 2_745 2_645
O2 Zn2 O6 93.4(5) . 2_645
O12 Zn2 N4 111.1(5) 2_745 .
O2 Zn2 N4 90.8(5) . .
O6 Zn2 N4 122.6(5) 2_645 .
O12 Zn2 N3 94.6(5) 2_745 .
O2 Zn2 N3 164.4(5) . .
O6 Zn2 N3 85.5(5) 2_645 .
N4 Zn2 N3 77.0(6) . .
C1 O1 Zn1 137.7(12) . .
C1 O2 Zn2 132.7(12) . .
C8 O5 Zn1 120.3(12) . 2_655
C8 O6 Zn2 140.3(11) . 2_655
C16 O10 Zn1 104.3(11) 4_576 .
C15 O11 Zn1 140.6(12) . 2_755
C15 O12 Zn2 124.9(12) . 2_755
O4' N1 O3' 118(2) . .
O4' N1 O3 61.4(18) . .
O3' N1 O3 80(2) . .
O4' N1 O4 86(2) . .
O3' N1 O4 60.5(18) . .
O3 N1 O4 108(2) . .
O4' N1 C4 122.5(18) . .
O3' N1 C4 119.6(18) . .
O3 N1 C4 130(2) . .
O4 N1 C4 122(2) . .
O8 N2 O7 117.8(19) . .
O8 N2 O8' 103(2) . .
O7 N2 O8' 46.4(18) . .
O8 N2 O7' 80(2) . .
O7 N2 O7' 66(2) . .
O8' N2 O7' 105(3) . .
O8 N2 C10 122.2(18) . .
O7 N2 C10 118.4(18) . .
O8' N2 C10 125(2) . .
O7' N2 C10 112(2) . .
C17 N3 C21 119.0(16) . .
C17 N3 Zn2 129.0(13) . .
C21 N3 Zn2 111.3(11) . .
C22 N4 C26 121.0(16) . .
C22 N4 Zn2 115.1(12) . .
C26 N4 Zn2 123.8(12) . .
O1 C1 O2 128.6(17) . .
O1 C1 C2 115.8(16) . .
O2 C1 C2 115.6(16) . .
C3 C2 C7 116.0(17) . .
C3 C2 C1 122.1(17) . .
C7 C2 C1 121.9(16) . .
C2 C3 C4 124.0(18) . .
C2 C3 H3 118.0 . .
C4 C3 H3 118.0 . .
N1 C4 C3 119.7(17) . .
N1 C4 C5 123.9(16) . .
C3 C4 C5 116.3(16) . .
C6 C5 C4 119.7(17) . .
C6 C5 C9 125.1(17) . .
C4 C5 C9 115.2(16) . .
C5 C6 C7 118.6(17) . .
C5 C6 C8 121.2(16) . .
C7 C6 C8 120.1(16) . .
C6 C7 C2 125.3(18) . .
C6 C7 H7 117.4 . .
C2 C7 H7 117.4 . .
O5 C8 O6 122.6(17) . .
O5 C8 C6 120.3(16) . .
O6 C8 C6 117.1(16) . .
C14 C9 C10 116.3(17) . .
C14 C9 C5 122.4(16) . .
C10 C9 C5 121.3(16) . .
C11 C10 C9 123.2(17) . .
C11 C10 N2 116.1(15) . .
C9 C10 N2 120.7(16) . .
C10 C11 C12 119.9(17) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C13 C12 C11 117.9(17) . .
C13 C12 C16 120.3(17) . .
C11 C12 C16 121.8(16) . .
C12 C13 C14 122.1(18) . .
C12 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C9 C14 C13 120.2(17) . .
C9 C14 C15 122.5(16) . .
C13 C14 C15 117.2(16) . .
O12 C15 O11 123.5(17) . .
O12 C15 C14 120.7(16) . .
O11 C15 C14 115.7(15) . .
O10 C16 O9 124.5(17) 4_575 .
O10 C16 C12 116.2(15) 4_575 .
O9 C16 C12 119.2(16) . .
O10 C16 Zn1 47.8(8) 4_575 4_575
O9 C16 Zn1 76.9(11) . 4_575
C12 C16 Zn1 163.9(13) . 4_575
N3 C17 C18 127.8(19) . .
N3 C17 H17 116.1 . .
C18 C17 H17 116.1 . .
C19 C18 C17 112.6(18) . .
C19 C18 H18 123.7 . .
C17 C18 H18 123.7 . .
C20 C19 C18 124.9(19) . .
C20 C19 H19 117.6 . .
C18 C19 H19 117.6 . .
C19 C20 C21 117.6(18) . .
C19 C20 H20 121.2 . .
C21 C20 H20 121.2 . .
C22 C21 N3 117.1(17) . .
C22 C21 C20 124.8(18) . .
N3 C21 C20 118.1(17) . .
N4 C22 C21 118.3(17) . .
N4 C22 C23 116.5(16) . .
C21 C22 C23 125.1(18) . .
C24 C23 C22 120.9(18) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C23 C24 C25 122.2(19) . .
C23 C24 H24 118.9 . .
C25 C24 H24 118.9 . .
C26 C25 C24 116.8(18) . .
C26 C25 H25 121.6 . .
C24 C25 H25 121.6 . .
N4 C26 C25 122.5(18) . .
N4 C26 H26 118.8 . .
C25 C26 H26 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O10 1.949(12) .
Zn1 O1 1.953(11) .
Zn1 O5 1.957(12) 2_645
Zn1 O11 2.031(12) 2_745
Zn1 C16 2.548(19) 4_576
Zn2 O12 1.984(11) 2_745
Zn2 O2 2.049(12) .
Zn2 O6 2.056(12) 2_645
Zn2 N4 2.091(14) .
Zn2 N3 2.158(15) .
O1 C1 1.21(2) .
O2 C1 1.24(2) .
O3 N1 1.24(3) .
O4 N1 1.27(3) .
O3' N1 1.24(3) .
O4' N1 1.24(3) .
O5 C8 1.25(2) .
O5 Zn1 1.957(12) 2_655
O6 C8 1.28(2) .
O6 Zn2 2.056(12) 2_655
O7 N2 1.25(3) .
O8 N2 1.23(2) .
O7' N2 1.26(4) .
O8' N2 1.25(4) .
O9 C16 1.24(2) .
O10 C16 1.23(2) 4_576
O11 C15 1.28(2) .
O11 Zn1 2.031(12) 2_755
O12 C15 1.19(2) .
O12 Zn2 1.984(11) 2_755
N1 C4 1.37(2) .
N2 C10 1.45(2) .
N3 C17 1.28(2) .
N3 C21 1.39(2) .
N4 C22 1.33(2) .
N4 C26 1.34(2) .
C1 C2 1.54(2) .
C2 C3 1.32(2) .
C2 C7 1.37(3) .
C3 C4 1.42(2) .
C3 H3 0.9300 .
C4 C5 1.44(3) .
C5 C6 1.35(3) .
C5 C9 1.53(2) .
C6 C7 1.36(2) .
C6 C8 1.51(3) .
C7 H7 0.9300 .
C9 C14 1.38(2) .
C9 C10 1.40(2) .
C10 C11 1.35(2) .
C11 C12 1.40(3) .
C11 H11 0.9300 .
C12 C13 1.35(2) .
C12 C16 1.54(2) .
C13 C14 1.40(2) .
C13 H13 0.9300 .
C14 C15 1.52(2) .
C16 O10 1.23(2) 4_575
C16 Zn1 2.548(19) 4_575
C17 C18 1.38(3) .
C17 H17 0.9300 .
C18 C19 1.37(3) .
C18 H18 0.9300 .
C19 C20 1.35(3) .
C19 H19 0.9300 .
C20 C21 1.42(3) .
C20 H20 0.9300 .
C21 C22 1.38(3) .
C22 C23 1.43(3) .
C23 C24 1.28(3) .
C23 H23 0.9300 .
C24 C25 1.37(3) .
C24 H24 0.9300 .
C25 C26 1.35(3) .
C25 H25 0.9300 .
C26 H26 0.9300 .
