#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:39:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180443 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/12/7211205.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_7211205
loop_
_publ_author_name
'Fan, Mengchan'
'Yao, Zhenguo'
'Li, Chen'
'Xia, Yu'
'Zhang, Qi'
'Dai, Jingcao'
'Fu, Zhiyong'
_publ_section_title
;
 A stimuli-responsive zinc-based chain framework constructed via
 metal--ligand directed assembly
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8408
_journal_paper_doi               10.1039/c3ce41497c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C22 H15 Cl N3 O5 Zn'
_chemical_formula_weight         502.19
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 127.380(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4500(19)
_cell_length_b                   19.880(4)
_cell_length_c                   13.513(4)
_cell_measurement_reflns_used    3549
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.04
_cell_volume                     2017.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15468
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0328
_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)+(0.0542P)²+1.5718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                3362
_reflns_number_total             3549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41497c.txt
_cod_data_source_block           1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2017.3(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7211205
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 -0.13837(3) -0.395504(13) -0.66788(3) 0.03022(12) Uani 1 1 d .
Cl1 Cl -0.27066(10) -0.42280(4) -0.87172(7) 0.0553(2) Uani 1 1 d .
O1 O 0.0762(2) -0.45212(10) -0.5634(2) 0.0482(5) Uani 1 1 d .
O2 O 0.1566(2) -0.37074(9) -0.62844(19) 0.0452(5) Uani 1 1 d .
O3 O -0.2983(2) -0.43168(9) -0.63430(16) 0.0360(4) Uani 1 1 d .
O4 O -0.1269(2) -0.39733(9) -0.43787(18) 0.0417(4) Uani 1 1 d .
N1 N -0.1657(3) -0.29285(10) -0.66825(19) 0.0342(4) Uani 1 1 d .
N2 N -0.2514(3) 0.05661(10) -0.64240(18) 0.0323(4) Uani 1 1 d .
N3 N -0.4994(4) 0.25770(14) -0.4595(3) 0.0662(8) Uani 1 1 d .
C1 C -0.1237(4) -0.25198(13) -0.7253(3) 0.0413(6) Uani 1 1 d .
H1A H -0.0790 -0.2710 -0.7641 0.050 Uiso 1 1 calc R
C2 C -0.1430(4) -0.18324(13) -0.7295(3) 0.0408(6) Uani 1 1 d .
H2A H -0.1116 -0.1566 -0.7700 0.049 Uiso 1 1 calc R
C3 C -0.2321(4) -0.26483(13) -0.6143(3) 0.0443(6) Uani 1 1 d .
H3A H -0.2634 -0.2926 -0.5751 0.053 Uiso 1 1 calc R
C4 C -0.2556(4) -0.19679(13) -0.6145(3) 0.0453(6) Uani 1 1 d .
H4A H -0.3020 -0.1792 -0.5759 0.054 Uiso 1 1 calc R
C5 C -0.2100(3) -0.15415(11) -0.6724(2) 0.0333(5) Uani 1 1 d .
C6 C -0.2295(3) -0.08030(12) -0.6689(2) 0.0338(5) Uani 1 1 d .
C7 C -0.3603(3) -0.05386(12) -0.6631(2) 0.0374(5) Uani 1 1 d .
H7A H -0.4419 -0.0825 -0.6676 0.045 Uiso 1 1 calc R
C8 C -0.3700(3) 0.01411(12) -0.6508(2) 0.0367(5) Uani 1 1 d .
H8A H -0.4593 0.0312 -0.6482 0.044 Uiso 1 1 calc R
C9 C -0.1142(3) -0.03520(12) -0.6660(2) 0.0358(5) Uani 1 1 d .
H9A H -0.0290 -0.0509 -0.6741 0.043 Uiso 1 1 calc R
C10 C -0.1258(3) 0.03227(13) -0.6511(2) 0.0364(5) Uani 1 1 d .
H10A H -0.0460 0.0618 -0.6470 0.044 Uiso 1 1 calc R
C11 C -0.2628(3) 0.12846(13) -0.6262(2) 0.0356(5) Uani 1 1 d .
C12 C -0.2111(4) 0.17465(13) -0.6752(3) 0.0468(7) Uani 1 1 d .
H12A H -0.1686 0.1601 -0.7181 0.056 Uiso 1 1 calc R
C13 C -0.2230(5) 0.24233(15) -0.6598(3) 0.0570(8) Uani 1 1 d .
H13A H -0.1845 0.2734 -0.6902 0.068 Uiso 1 1 calc R
C14 C -0.2911(4) 0.26446(14) -0.6002(3) 0.0505(7) Uani 1 1 d .
H14A H -0.3007 0.3103 -0.5914 0.061 Uiso 1 1 calc R
C15 C -0.3276(3) 0.14910(13) -0.5636(2) 0.0393(6) Uani 1 1 d .
H15A H -0.3590 0.1179 -0.5288 0.047 Uiso 1 1 calc R
C16 C -0.3453(4) 0.21777(13) -0.5534(3) 0.0427(6) Uani 1 1 d .
C17 C -0.4278(4) 0.23982(15) -0.4984(3) 0.0505(7) Uani 1 1 d .
C18 C 0.1842(3) -0.42603(12) -0.5776(2) 0.0309(5) Uani 1 1 d .
C19 C -0.2504(3) -0.43043(11) -0.5238(2) 0.0283(5) Uani 1 1 d .
C20 C -0.3749(3) -0.46841(11) -0.5087(2) 0.0261(4) Uani 1 1 d .
C21 C -0.5260(3) -0.43459(11) -0.5413(2) 0.0282(5) Uani 1 1 d .
H21A H -0.5442 -0.3904 -0.5693 0.034 Uiso 1 1 calc R
C22 C 0.3485(3) -0.46507(11) -0.5333(2) 0.0266(4) Uani 1 1 d .
O5 O 0.2273(4) -0.41495(18) -0.2174(4) 0.1345(17) Uani 1 1 d .
H1 H 0.1351 -0.4132 -0.2930 0.202 Uiso 1 1 d R
H2 H 0.2455 -0.4436 -0.1641 0.202 Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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
O3 Zn1 O1 103.12(7) . .
O3 Zn1 N1 104.55(8) . .
O1 Zn1 N1 129.84(9) . .
O3 Zn1 Cl1 104.86(6) . .
O1 Zn1 Cl1 107.35(7) . .
N1 Zn1 Cl1 104.82(6) . .
O3 Zn1 C18 131.40(7) . .
O1 Zn1 C18 28.40(7) . .
N1 Zn1 C18 110.23(8) . .
Cl1 Zn1 C18 97.96(6) . .
C18 O1 Zn1 103.40(15) . .
C19 O3 Zn1 119.35(15) . .
C1 N1 C3 117.6(2) . .
C1 N1 Zn1 121.61(17) . .
C3 N1 Zn1 120.76(16) . .
C10 N2 C8 119.7(2) . .
C10 N2 C11 120.8(2) . .
C8 N2 C11 119.4(2) . .
N1 C1 C2 123.4(2) . .
N1 C1 H1A 118.3 . .
C2 C1 H1A 118.3 . .
C1 C2 C5 119.0(2) . .
C1 C2 H2A 120.5 . .
C5 C2 H2A 120.5 . .
N1 C3 C4 122.6(2) . .
N1 C3 H3A 118.7 . .
C4 C3 H3A 118.7 . .
C3 C4 C5 119.9(2) . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C4 C5 C2 117.5(2) . .
C4 C5 C6 120.0(2) . .
C2 C5 C6 122.5(2) . .
C7 C6 C9 117.5(2) . .
C7 C6 C5 120.5(2) . .
C9 C6 C5 121.9(2) . .
C8 C7 C6 120.5(2) . .
C8 C7 H7A 119.7 . .
C6 C7 H7A 119.7 . .
N2 C8 C7 120.8(2) . .
N2 C8 H8A 119.6 . .
C7 C8 H8A 119.6 . .
C10 C9 C6 120.2(2) . .
C10 C9 H9A 119.9 . .
C6 C9 H9A 119.9 . .
N2 C10 C9 121.0(2) . .
N2 C10 H10A 119.5 . .
C9 C10 H10A 119.5 . .
C15 C11 C12 121.0(2) . .
C15 C11 N2 119.1(2) . .
C12 C11 N2 119.9(2) . .
C13 C12 C11 119.5(3) . .
C13 C12 H12A 120.3 . .
C11 C12 H12A 120.3 . .
C14 C13 C12 120.8(3) . .
C14 C13 H13A 119.6 . .
C12 C13 H13A 119.6 . .
C13 C14 C16 119.2(3) . .
C13 C14 H14A 120.4 . .
C16 C14 H14A 120.4 . .
C11 C15 C16 118.6(2) . .
C11 C15 H15A 120.7 . .
C16 C15 H15A 120.7 . .
C14 C16 C15 120.8(3) . .
C14 C16 C17 120.0(3) . .
C15 C16 C17 119.1(3) . .
N3 C17 C16 177.2(4) . .
O2 C18 O1 122.3(2) . .
O2 C18 C22 120.0(2) . .
O1 C18 C22 117.7(2) . .
O2 C18 Zn1 74.82(13) . .
O1 C18 Zn1 48.20(11) . .
C22 C18 Zn1 162.40(16) . .
O4 C19 O3 125.4(2) . .
O4 C19 C20 120.8(2) . .
O3 C19 C20 113.40(19) . .
C21 C20 C22 118.8(2) . 3_544
C21 C20 C19 116.78(19) . .
C22 C20 C19 124.38(19) 3_544 .
C20 C21 C22 121.7(2) . 1_455
C20 C21 H21A 119.1 . .
C22 C21 H21A 119.1 1_455 .
C21 C22 C20 119.5(2) 1_655 3_544
C21 C22 C18 117.91(19) 1_655 .
C20 C22 C18 122.5(2) 3_544 .
H1 O5 H2 125.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.9597(16) .
Zn1 O1 1.9737(18) .
Zn1 N1 2.057(2) .
Zn1 Cl1 2.2942(11) .
Zn1 C18 2.575(2) .
O1 C18 1.259(3) .
O2 C18 1.237(3) .
O3 C19 1.271(3) .
O4 C19 1.223(3) .
N1 C1 1.336(3) .
N1 C3 1.338(3) .
N2 C10 1.352(3) .
N2 C8 1.352(3) .
N2 C11 1.459(3) .
N3 C17 1.136(4) .
C1 C2 1.375(4) .
C1 H1A 0.9300 .
C2 C5 1.387(3) .
C2 H2A 0.9300 .
C3 C4 1.371(4) .
C3 H3A 0.9300 .
C4 C5 1.388(3) .
C4 H4A 0.9300 .
C5 C6 1.484(3) .
C6 C7 1.388(3) .
C6 C9 1.393(3) .
C7 C8 1.371(4) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C10 1.370(4) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C15 1.375(4) .
C11 C12 1.383(4) .
C12 C13 1.376(4) .
C12 H12A 0.9300 .
C13 C14 1.373(4) .
C13 H13A 0.9300 .
C14 C16 1.385(4) .
C14 H14A 0.9300 .
C15 C16 1.392(4) .
C15 H15A 0.9300 .
C16 C17 1.434(4) .
C18 C22 1.498(3) .
C19 C20 1.512(3) .
C20 C21 1.387(3) .
C20 C22 1.400(3) 3_544
C21 C22 1.393(3) 1_455
C21 H21A 0.9300 .
C22 C21 1.393(3) 1_655
C22 C20 1.400(3) 3_544
O5 H1 0.8500 .
O5 H2 0.8500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Zn1 O1 C18 -175.44(16) . .
N1 Zn1 O1 C18 -53.4(2) . .
Cl1 Zn1 O1 C18 74.15(17) . .
O1 Zn1 O3 C19 60.41(18) . .
N1 Zn1 O3 C19 -77.32(17) . .
Cl1 Zn1 O3 C19 172.66(15) . .
C18 Zn1 O3 C19 57.5(2) . .
O3 Zn1 N1 C1 -158.4(2) . .
O1 Zn1 N1 C1 80.1(2) . .
Cl1 Zn1 N1 C1 -48.4(2) . .
C18 Zn1 N1 C1 56.1(2) . .
O3 Zn1 N1 C3 19.4(2) . .
O1 Zn1 N1 C3 -102.0(2) . .
Cl1 Zn1 N1 C3 129.5(2) . .
C18 Zn1 N1 C3 -126.1(2) . .
C3 N1 C1 C2 0.9(4) . .
Zn1 N1 C1 C2 178.8(2) . .
N1 C1 C2 C5 -0.2(4) . .
C1 N1 C3 C4 -0.8(4) . .
Zn1 N1 C3 C4 -178.7(2) . .
N1 C3 C4 C5 0.0(5) . .
C3 C4 C5 C2 0.6(4) . .
C3 C4 C5 C6 -177.9(3) . .
C1 C2 C5 C4 -0.5(4) . .
C1 C2 C5 C6 177.9(2) . .
C4 C5 C6 C7 -30.0(4) . .
C2 C5 C6 C7 151.6(3) . .
C4 C5 C6 C9 147.2(3) . .
C2 C5 C6 C9 -31.1(4) . .
C9 C6 C7 C8 -2.1(4) . .
C5 C6 C7 C8 175.3(2) . .
C10 N2 C8 C7 2.6(4) . .
C11 N2 C8 C7 -178.4(2) . .
C6 C7 C8 N2 -0.9(4) . .
C7 C6 C9 C10 3.4(4) . .
C5 C6 C9 C10 -173.9(2) . .
C8 N2 C10 C9 -1.3(4) . .
C11 N2 C10 C9 179.8(2) . .
C6 C9 C10 N2 -1.8(4) . .
C10 N2 C11 C15 -150.8(2) . .
C8 N2 C11 C15 30.3(3) . .
C10 N2 C11 C12 30.2(3) . .
C8 N2 C11 C12 -148.7(3) . .
C15 C11 C12 C13 0.7(4) . .
N2 C11 C12 C13 179.7(3) . .
C11 C12 C13 C14 -2.2(5) . .
C12 C13 C14 C16 1.1(5) . .
C12 C11 C15 C16 1.8(4) . .
N2 C11 C15 C16 -177.2(2) . .
C13 C14 C16 C15 1.5(5) . .
C13 C14 C16 C17 -175.8(3) . .
C11 C15 C16 C14 -3.0(4) . .
C11 C15 C16 C17 174.4(3) . .
C14 C16 C17 N3 78(7) . .
C15 C16 C17 N3 -100(7) . .
Zn1 O1 C18 O2 11.5(3) . .
Zn1 O1 C18 C22 -167.06(17) . .
O3 Zn1 C18 O2 -164.00(14) . .
O1 Zn1 C18 O2 -169.9(3) . .
N1 Zn1 C18 O2 -31.00(17) . .
Cl1 Zn1 C18 O2 78.07(15) . .
O3 Zn1 C18 O1 5.9(2) . .
N1 Zn1 C18 O1 138.92(17) . .
Cl1 Zn1 C18 O1 -112.01(17) . .
O3 Zn1 C18 C22 46.9(6) . .
O1 Zn1 C18 C22 41.0(5) . .
N1 Zn1 C18 C22 179.9(5) . .
Cl1 Zn1 C18 C22 -71.0(5) . .
Zn1 O3 C19 O4 14.7(3) . .
Zn1 O3 C19 C20 -172.05(13) . .
O4 C19 C20 C21 91.1(3) . .
O3 C19 C20 C21 -82.5(3) . .
O4 C19 C20 C22 -90.2(3) . 3_544
O3 C19 C20 C22 96.2(3) . 3_544
C22 C20 C21 C22 0.1(4) 3_544 1_455
C19 C20 C21 C22 178.9(2) . 1_455
O2 C18 C22 C21 5.5(3) . 1_655
O1 C18 C22 C21 -175.9(2) . 1_655
Zn1 C18 C22 C21 150.6(4) . 1_655
O2 C18 C22 C20 -170.8(2) . 3_544
O1 C18 C22 C20 7.8(3) . 3_544
Zn1 C18 C22 C20 -25.7(7) . 3_544
