#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180415 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/84/7208495.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_7208495
loop_
_publ_author_name
'Dai, Ming'
'Yan, Wen-Yan'
'Ren, Zhi-Gang'
'Wang, Hui-Fang'
'Gong, Wei-Jie'
'Li, Fu-Ling'
'Zhao, Xin'
'Li, Hong-Xi'
'Lang, Jian-Ping'
_publ_section_title
;
 Zinc(ii) coordination polymers of tetrakis(4-pyridyl)cyclobutane and
 various dicarboxylates: Syntheses, structures and luminescent properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              6230
_journal_paper_doi               10.1039/c2ce25482d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C21 H18 N2 O5 Zn'
_chemical_formula_weight         443.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.398(2)
_cell_length_b                   7.0474(14)
_cell_length_c                   25.640(7)
_cell_measurement_reflns_used    7553
_cell_measurement_temperature    223.1500
_cell_measurement_theta_max      27.6766
_cell_measurement_theta_min      3.0080
_cell_volume                     1960.5(8)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223.1500
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0915
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16079
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.764
_refine_diff_density_min         -2.051
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1182P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2465
_reflns_number_gt                2946
_reflns_number_total             4474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25482d.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1960.5(7)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7208495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'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
Zn1 Zn 1.0000 0.92916(13) 0.2500 0.0254(3) Uani 1 2 d S
Zn2 Zn 0.5000 0.0000 0.0000 0.0257(3) Uani 1 2 d S
O1 O 0.9492(4) 0.7895(6) 0.18218(18) 0.0338(11) Uani 1 1 d .
O2 O 1.1446(4) 0.7101(8) 0.1947(2) 0.0538(15) Uani 1 1 d .
O4 O 0.6723(4) 0.1394(6) 0.02558(17) 0.0309(10) Uani 1 1 d .
O3 O 0.6228(4) 0.4110(6) 0.05927(19) 0.0346(11) Uani 1 1 d .
N1 N 0.8613(4) 1.1107(7) 0.2462(2) 0.0271(11) Uani 1 1 d .
N4 N 0.5204(5) 1.9219(7) 0.0826(2) 0.0285(12) Uani 1 1 d .
C16 C 0.5508(5) 1.6585(8) 0.2365(2) 0.0207(12) Uani 1 1 d .
H16 H 0.6311 1.6861 0.2641 0.025 Uiso 1 1 calc R
C15 C 0.5336(5) 1.4375(8) 0.2282(2) 0.0215(12) Uani 1 1 d .
H15 H 0.4738 1.4112 0.1918 0.026 Uiso 1 1 calc R
C19 C 0.5405(5) 1.7653(8) 0.1845(2) 0.0240(13) Uani 1 1 d .
C8 C 0.6982(6) 0.2990(9) 0.0487(2) 0.0287(14) Uani 1 1 d .
C1 C 0.9909(5) 0.5545(9) 0.1241(3) 0.0303(14) Uani 1 1 d .
C3 C 0.8302(5) 0.3598(9) 0.0663(2) 0.0262(13) Uani 1 1 d .
C12 C 0.6443(5) 1.3201(8) 0.2356(2) 0.0260(13) Uani 1 1 d .
C20 C 0.6415(5) 1.7904(8) 0.1676(2) 0.0237(12) Uani 1 1 d .
H20A H 0.7197 1.7545 0.1906 0.028 Uiso 1 1 calc R
C7 C 1.0337(6) 0.6944(9) 0.1704(3) 0.0340(15) Uani 1 1 d .
C21 C 0.6296(6) 1.8681(9) 0.1169(3) 0.0327(15) Uani 1 1 d .
H21A H 0.7006 1.8839 0.1061 0.039 Uiso 1 1 calc R
C14 C 0.7975(7) 1.1958(9) 0.1992(3) 0.0368(16) Uani 1 1 d .
H14A H 0.8277 1.1835 0.1691 0.044 Uiso 1 1 calc R
C13 C 0.6922(6) 1.2985(9) 0.1917(3) 0.0330(15) Uani 1 1 d .
H13A H 0.6523 1.3542 0.1576 0.040 Uiso 1 1 calc R
C11 C 0.7113(7) 1.2355(10) 0.2842(3) 0.0387(17) Uani 1 1 d .
H11A H 0.6850 1.2487 0.3153 0.046 Uiso 1 1 calc R
C17 C 0.4217(5) 1.9029(10) 0.0997(2) 0.0315(16) Uani 1 1 d .
H17A H 0.3444 1.9425 0.0767 0.038 Uiso 1 1 calc R
C10 C 0.8162(6) 1.1319(10) 0.2878(3) 0.0371(16) Uani 1 1 d .
H10A H 0.8576 1.0734 0.3213 0.044 Uiso 1 1 calc R
C6 C 1.0726(6) 0.4701(10) 0.1003(3) 0.0362(16) Uani 1 1 d .
H6A H 1.1556 0.5081 0.1124 0.043 Uiso 1 1 calc R
C4 C 0.9140(6) 0.2770(9) 0.0442(3) 0.0344(15) Uani 1 1 d .
H4B H 0.8876 0.1806 0.0179 0.041 Uiso 1 1 calc R
C2 C 0.8689(6) 0.5033(8) 0.1054(3) 0.0282(14) Uani 1 1 d .
H2A H 0.8112 0.5651 0.1190 0.034 Uiso 1 1 calc R
C18 C 0.4297(6) 1.8278(10) 0.1498(3) 0.0369(16) Uani 1 1 d .
H18A H 0.3583 1.8186 0.1606 0.044 Uiso 1 1 calc R
C5 C 1.0380(7) 0.3345(10) 0.0604(3) 0.0415(17) Uani 1 1 d .
C9 C 1.1283(8) 0.2460(13) 0.0352(4) 0.061(2) Uani 1 1 d .
H9A H 1.2090 0.3025 0.0512 0.092 Uiso 1 1 calc R
H9B H 1.1010 0.2681 -0.0040 0.092 Uiso 1 1 calc R
H9C H 1.1331 0.1106 0.0423 0.092 Uiso 1 1 calc R
O5 O 0.4071(4) 0.2572(6) 0.01206(18) 0.0312(10) 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
O1 Zn1 O1 118.6(3) . 2_755
O1 Zn1 N1 112.5(2) . 2_755
O1 Zn1 N1 105.5(2) 2_755 2_755
O1 Zn1 N1 105.5(2) . .
O1 Zn1 N1 112.5(2) 2_755 .
N1 Zn1 N1 101.1(3) 2_755 .
O4 Zn2 O4 180.0(3) . 3_655
O4 Zn2 N4 89.79(18) . 3_675
O4 Zn2 N4 90.21(18) 3_655 3_675
O4 Zn2 N4 90.21(18) . 1_535
O4 Zn2 N4 89.79(18) 3_655 1_535
N4 Zn2 N4 180.0(3) 3_675 1_535
O4 Zn2 O5 89.13(16) . 3_655
O4 Zn2 O5 90.87(16) 3_655 3_655
N4 Zn2 O5 89.05(18) 3_675 3_655
N4 Zn2 O5 90.95(18) 1_535 3_655
O4 Zn2 O5 90.87(16) . .
O4 Zn2 O5 89.13(16) 3_655 .
N4 Zn2 O5 90.95(18) 3_675 .
N4 Zn2 O5 89.05(18) 1_535 .
O5 Zn2 O5 180.0(3) 3_655 .
C7 O1 Zn1 116.1(4) . .
C8 O4 Zn2 128.4(4) . .
C10 N1 C14 115.7(5) . .
C10 N1 Zn1 121.7(4) . .
C14 N1 Zn1 121.8(4) . .
C17 N4 C21 117.5(5) . .
C17 N4 Zn2 120.5(4) . 1_575
C21 N4 Zn2 121.5(5) . 1_575
C19 C16 C16 122.7(5) . 2_655
C19 C16 C15 113.7(5) . .
C16 C16 C15 88.9(3) 2_655 .
C19 C16 H16 109.9 . .
C16 C16 H16 109.9 2_655 .
C15 C16 H16 109.9 . .
C12 C15 C15 120.3(5) . 2_655
C12 C15 C16 118.2(5) . .
C15 C15 C16 88.3(3) 2_655 .
C12 C15 H15 109.5 . .
C15 C15 H15 109.5 2_655 .
C16 C15 H15 109.5 . .
C20 C19 C18 116.8(6) . .
C20 C19 C16 120.2(5) . .
C18 C19 C16 122.8(5) . .
O3 C8 O4 125.7(6) . .
O3 C8 C3 116.5(5) . .
O4 C8 C3 117.7(6) . .
C2 C1 C6 118.5(6) . .
C2 C1 C7 119.8(6) . .
C6 C1 C7 121.7(6) . .
C4 C3 C2 119.6(6) . .
C4 C3 C8 120.9(5) . .
C2 C3 C8 119.5(5) . .
C11 C12 C13 115.7(5) . .
C11 C12 C15 125.1(6) . .
C13 C12 C15 119.1(5) . .
C19 C20 C21 120.2(6) . .
C19 C20 H20A 119.9 . .
C21 C20 H20A 119.9 . .
O2 C7 O1 124.2(6) . .
O2 C7 C1 119.6(6) . .
O1 C7 C1 116.3(5) . .
N4 C21 C20 122.4(6) . .
N4 C21 H21A 118.8 . .
C20 C21 H21A 118.8 . .
N1 C14 C13 125.0(6) . .
N1 C14 H14A 117.5 . .
C13 C14 H14A 117.5 . .
C14 C13 C12 119.2(6) . .
C14 C13 H13A 120.4 . .
C12 C13 H13A 120.4 . .
C10 C11 C12 121.1(6) . .
C10 C11 H11A 119.4 . .
C12 C11 H11A 119.4 . .
N4 C17 C18 121.9(6) . .
N4 C17 H17A 119.1 . .
C18 C17 H17A 119.1 . .
N1 C10 C11 123.2(6) . .
N1 C10 H10A 118.4 . .
C11 C10 H10A 118.4 . .
C5 C6 C1 123.2(6) . .
C5 C6 H6A 118.4 . .
C1 C6 H6A 118.4 . .
C3 C4 C5 121.1(6) . .
C3 C4 H4B 119.4 . .
C5 C4 H4B 119.4 . .
C1 C2 C3 120.3(6) . .
C1 C2 H2A 119.9 . .
C3 C2 H2A 119.9 . .
C17 C18 C19 121.1(6) . .
C17 C18 H18A 119.4 . .
C19 C18 H18A 119.4 . .
C6 C5 C4 117.1(6) . .
C6 C5 C9 122.1(7) . .
C4 C5 C9 120.7(7) . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.926(4) .
Zn1 O1 1.926(4) 2_755
Zn1 N1 2.013(5) 2_755
Zn1 N1 2.013(5) .
Zn2 O4 2.112(4) .
Zn2 O4 2.112(4) 3_655
Zn2 N4 2.131(5) 3_675
Zn2 N4 2.131(5) 1_535
Zn2 O5 2.169(4) 3_655
Zn2 O5 2.169(4) .
O1 C7 1.283(8) .
O2 C7 1.231(8) .
O4 C8 1.263(7) .
O3 C8 1.255(8) .
N1 C10 1.325(8) .
N1 C14 1.344(8) .
N4 C17 1.333(7) .
N4 C21 1.341(8) .
N4 Zn2 2.131(5) 1_575
C16 C19 1.503(8) .
C16 C16 1.521(10) 2_655
C16 C15 1.577(8) .
C16 H16 0.9900 .
C15 C12 1.471(8) .
C15 C15 1.539(11) 2_655
C15 H15 0.9900 .
C19 C20 1.360(8) .
C19 C18 1.376(9) .
C8 C3 1.495(9) .
C1 C2 1.373(9) .
C1 C6 1.392(9) .
C1 C7 1.505(9) .
C3 C4 1.380(8) .
C3 C2 1.397(9) .
C12 C11 1.381(9) .
C12 C13 1.401(9) .
C20 C21 1.378(9) .
C20 H20A 0.9400 .
C21 H21A 0.9400 .
C14 C13 1.364(9) .
C14 H14A 0.9400 .
C13 H13A 0.9400 .
C11 C10 1.379(9) .
C11 H11A 0.9400 .
C17 C18 1.365(9) .
C17 H17A 0.9400 .
C10 H10A 0.9400 .
C6 C5 1.367(10) .
C6 H6A 0.9400 .
C4 C5 1.405(9) .
C4 H4B 0.9400 .
C2 H2A 0.9400 .
C18 H18A 0.9400 .
C5 C9 1.508(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
