#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:26:07 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180393 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206290.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_7206290
loop_
_publ_author_name
'Wang, Jun-Jie'
'Hu, Tong-Liang'
'Bu, Xian-He'
_publ_section_title
;
 Cadmium(ii) and zinc(ii) metal--organic frameworks with
 anthracene-based dicarboxylic ligands: solvothermal synthesis, crystal
 structures, and luminescent properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5152
_journal_paper_doi               10.1039/c1ce05287j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C21 H18 Cl N2 O2 Zn'
_chemical_formula_weight         431.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.30(3)
_cell_angle_beta                 108.55(3)
_cell_angle_gamma                111.24(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4824(19)
_cell_length_b                   9.5840(19)
_cell_length_c                   12.153(2)
_cell_measurement_reflns_used    7226
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.685
_cell_measurement_theta_min      3.01
_cell_volume                     932.9(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_sigmaI/netI    0.1422
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7960
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_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    1.478
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.0950
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2299
_reflns_number_gt                1977
_reflns_number_total             3270
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c1ce05287j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        932.9(3)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7206290
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.04245(12) 0.57914(12) -0.18201(9) 0.0428(4) Uani 1 1 d . . .
Cl1 Cl 0.2283(3) 0.6609(3) -0.0848(2) 0.0667(8) Uani 1 1 d . . .
O1 O -0.3715(7) 0.3903(7) -0.3102(6) 0.0609(18) Uani 1 1 d . . .
O2 O -0.1458(7) 0.3558(7) -0.2711(6) 0.0539(16) Uani 1 1 d . . .
N1 N -0.1189(8) 0.6777(8) -0.0668(5) 0.0373(16) Uani 1 1 d . . .
N2 N -0.0776(8) 0.6710(8) 0.6730(6) 0.0427(18) Uani 1 1 d . . .
C19 C -0.1687(11) 0.7085(9) 0.4426(8) 0.043(2) Uani 1 1 d . . .
C2 C -0.4022(9) 0.1481(9) -0.4158(7) 0.037(2) Uani 1 1 d . . .
C4 C -0.3996(10) 0.2666(10) -0.5852(8) 0.044(2) Uani 1 1 d . . .
H4A H -0.3371 0.3670 -0.5313 0.053 Uiso 1 1 calc R . .
C3 C -0.4486(9) 0.1322(10) -0.5399(7) 0.036(2) Uani 1 1 d . . .
C11 C -0.2034(11) 0.8283(10) 0.0978(7) 0.042(2) Uani 1 1 d . . .
C13 C -0.2732(11) 0.6294(11) -0.0768(7) 0.052(2) Uani 1 1 d . . .
H13A H -0.3550 0.5423 -0.1410 0.062 Uiso 1 1 calc R . .
C1 C -0.3007(11) 0.3098(11) -0.3263(8) 0.043(2) Uani 1 1 d . . .
C21 C -0.2107(11) 0.6932(10) 0.6235(8) 0.047(2) Uani 1 1 d . . .
H21A H -0.2741 0.6950 0.6679 0.056 Uiso 1 1 calc R . .
C7 C -0.4151(10) 0.0313(11) -0.2504(8) 0.045(2) Uani 1 1 d . . .
H7A H -0.3552 0.1304 -0.1944 0.054 Uiso 1 1 calc R . .
C10 C -0.0463(12) 0.8789(11) 0.1089(9) 0.062(3) Uani 1 1 d . . .
H10A H 0.0366 0.9663 0.1724 0.075 Uiso 1 1 calc R . .
C6 C -0.4540(9) 0.0169(10) -0.3747(7) 0.037(2) Uani 1 1 d . . .
C20 C -0.2603(12) 0.7135(11) 0.5114(8) 0.052(2) Uani 1 1 d . . .
H20A H -0.3540 0.7304 0.4811 0.062 Uiso 1 1 calc R . .
C8 C -0.4628(10) -0.0954(11) -0.2107(7) 0.045(2) Uani 1 1 d . . .
H8A H -0.4347 -0.0834 -0.1282 0.054 Uiso 1 1 calc R . .
C18 C -0.0306(12) 0.6929(11) 0.4948(8) 0.051(2) Uani 1 1 d . . .
H18A H 0.0372 0.6951 0.4534 0.061 Uiso 1 1 calc R . .
C9 C -0.0070(12) 0.8017(11) 0.0264(9) 0.060(3) Uani 1 1 d . . .
H9A H 0.1030 0.8386 0.0369 0.072 Uiso 1 1 calc R . .
C5 C -0.4448(11) 0.2455(12) -0.7051(9) 0.053(2) Uani 1 1 d . . .
H5A H -0.4141 0.3325 -0.7332 0.063 Uiso 1 1 calc R . .
C12 C -0.3180(12) 0.7002(12) 0.0013(9) 0.059(3) Uani 1 1 d . . .
H12A H -0.4286 0.6613 -0.0106 0.071 Uiso 1 1 calc R . .
C15 C -0.1805(13) 0.8909(11) 0.3144(8) 0.061(3) Uani 1 1 d . . .
H15A H -0.0613 0.9490 0.3472 0.073 Uiso 1 1 calc R . .
H15B H -0.2205 0.9390 0.3658 0.073 Uiso 1 1 calc R . .
C14 C -0.2535(14) 0.9019(12) 0.1871(8) 0.063(3) Uani 1 1 d . . .
H14A H -0.3730 0.8517 0.1576 0.075 Uiso 1 1 calc R . .
H14B H -0.2200 1.0115 0.1908 0.075 Uiso 1 1 calc R . .
C16 C -0.2245(13) 0.7235(11) 0.3173(8) 0.059(3) Uani 1 1 d . . .
H16A H -0.3435 0.6630 0.2766 0.071 Uiso 1 1 calc R . .
H16B H -0.1750 0.6790 0.2724 0.071 Uiso 1 1 calc R . .
C17 C 0.0132(11) 0.6733(10) 0.6099(8) 0.049(2) Uani 1 1 d . . .
H17A H 0.1095 0.6615 0.6436 0.059 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'
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
_geom_angle_publ_flag
O2 Zn1 N1 125.0(3) . . ?
O2 Zn1 N2 99.4(3) . 1_554 ?
N1 Zn1 N2 107.2(3) . 1_554 ?
O2 Zn1 Cl1 109.6(2) . . ?
N1 Zn1 Cl1 107.1(2) . . ?
N2 Zn1 Cl1 107.2(2) 1_554 . ?
C1 O2 Zn1 109.3(5) . . ?
C13 N1 C9 116.0(7) . . ?
C13 N1 Zn1 125.6(5) . . ?
C9 N1 Zn1 118.4(6) . . ?
C17 N2 C21 117.1(8) . . ?
C17 N2 Zn1 118.8(6) . 1_556 ?
C21 N2 Zn1 122.2(6) . 1_556 ?
C18 C19 C20 117.0(9) . . ?
C18 C19 C16 122.9(8) . . ?
C20 C19 C16 120.1(9) . . ?
C3 C2 C6 120.7(7) . . ?
C3 C2 C1 119.1(8) . . ?
C6 C2 C1 120.1(7) . . ?
C5 C4 C3 119.9(8) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C2 C3 C6 120.2(8) . 2_454 ?
C2 C3 C4 121.9(8) . . ?
C6 C3 C4 117.8(8) 2_454 . ?
C10 C11 C12 116.2(8) . . ?
C10 C11 C14 123.1(9) . . ?
C12 C11 C14 120.6(9) . . ?
N1 C13 C12 123.3(8) . . ?
N1 C13 H13A 118.3 . . ?
C12 C13 H13A 118.3 . . ?
O1 C1 O2 123.2(9) . . ?
O1 C1 C2 118.3(8) . . ?
O2 C1 C2 118.5(7) . . ?
N2 C21 C20 123.8(8) . . ?
N2 C21 H21A 118.1 . . ?
C20 C21 H21A 118.1 . . ?
C8 C7 C6 121.5(8) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C11 C10 C9 120.3(9) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C2 C6 C3 119.0(7) . 2_454 ?
C2 C6 C7 121.6(8) . . ?
C3 C6 C7 119.3(8) 2_454 . ?
C21 C20 C19 119.0(9) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
C7 C8 C5 119.6(8) . 2_454 ?
C7 C8 H8A 120.2 . . ?
C5 C8 H8A 120.2 2_454 . ?
C19 C18 C17 120.9(8) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
N1 C9 C10 123.0(9) . . ?
N1 C9 H9A 118.5 . . ?
C10 C9 H9A 118.5 . . ?
C4 C5 C8 121.7(9) . 2_454 ?
C4 C5 H5A 119.2 . . ?
C8 C5 H5A 119.2 2_454 . ?
C13 C12 C11 121.1(9) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C16 C15 C14 112.5(8) . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C11 C14 C15 114.2(8) . . ?
C11 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
C11 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C19 C16 C15 113.5(8) . . ?
C19 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C19 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N2 C17 C18 122.0(9) . . ?
N2 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.962(6) . ?
Zn1 N1 2.035(6) . ?
Zn1 N2 2.068(7) 1_554 ?
Zn1 Cl1 2.224(3) . ?
O1 C1 1.225(10) . ?
O2 C1 1.272(10) . ?
N1 C13 1.322(10) . ?
N1 C9 1.325(11) . ?
N2 C17 1.320(10) . ?
N2 C21 1.322(10) . ?
N2 Zn1 2.068(7) 1_556 ?
C19 C18 1.335(12) . ?
C19 C20 1.391(12) . ?
C19 C16 1.492(12) . ?
C2 C3 1.397(11) . ?
C2 C6 1.401(11) . ?
C2 C1 1.509(12) . ?
C4 C5 1.343(12) . ?
C4 C3 1.454(11) . ?
C4 H4A 0.9300 . ?
C3 C6 1.406(11) 2_454 ?
C11 C10 1.342(12) . ?
C11 C12 1.367(12) . ?
C11 C14 1.501(11) . ?
C13 C12 1.350(12) . ?
C13 H13A 0.9300 . ?
C21 C20 1.361(12) . ?
C21 H21A 0.9300 . ?
C7 C8 1.350(11) . ?
C7 C6 1.409(11) . ?
C7 H7A 0.9300 . ?
C10 C9 1.383(12) . ?
C10 H10A 0.9300 . ?
C6 C3 1.406(11) 2_454 ?
C20 H20A 0.9300 . ?
C8 C5 1.405(12) 2_454 ?
C8 H8A 0.9300 . ?
C18 C17 1.389(12) . ?
C18 H18A 0.9300 . ?
C9 H9A 0.9300 . ?
C5 C8 1.405(12) 2_454 ?
C5 H5A 0.9300 . ?
C12 H12A 0.9300 . ?
C15 C16 1.513(12) . ?
C15 C14 1.517(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Zn1 O2 C1 50.8(6) . . . . ?
N2 Zn1 O2 C1 -68.0(6) 1_554 . . . ?
Cl1 Zn1 O2 C1 179.8(5) . . . . ?
O2 Zn1 N1 C13 -31.7(8) . . . . ?
N2 Zn1 N1 C13 83.5(7) 1_554 . . . ?
Cl1 Zn1 N1 C13 -161.7(7) . . . . ?
O2 Zn1 N1 C9 148.8(7) . . . . ?
N2 Zn1 N1 C9 -96.0(7) 1_554 . . . ?
Cl1 Zn1 N1 C9 18.8(7) . . . . ?
C6 C2 C3 C6 -1.1(12) . . . 2_454 ?
C1 C2 C3 C6 -178.8(7) . . . 2_454 ?
C6 C2 C3 C4 178.7(7) . . . . ?
C1 C2 C3 C4 1.0(11) . . . . ?
C5 C4 C3 C2 178.9(8) . . . . ?
C5 C4 C3 C6 -1.3(12) . . . 2_454 ?
C9 N1 C13 C12 0.4(14) . . . . ?
Zn1 N1 C13 C12 -179.1(7) . . . . ?
Zn1 O2 C1 O1 -9.1(10) . . . . ?
Zn1 O2 C1 C2 171.0(6) . . . . ?
C3 C2 C1 O1 79.5(10) . . . . ?
C6 C2 C1 O1 -98.2(9) . . . . ?
C3 C2 C1 O2 -100.6(9) . . . . ?
C6 C2 C1 O2 81.8(10) . . . . ?
C17 N2 C21 C20 1.9(13) . . . . ?
Zn1 N2 C21 C20 -162.1(7) 1_556 . . . ?
C12 C11 C10 C9 -0.7(15) . . . . ?
C14 C11 C10 C9 177.1(9) . . . . ?
C3 C2 C6 C3 1.1(12) . . . 2_454 ?
C1 C2 C6 C3 178.7(7) . . . 2_454 ?
C3 C2 C6 C7 -177.0(7) . . . . ?
C1 C2 C6 C7 0.7(11) . . . . ?
C8 C7 C6 C2 -178.9(7) . . . . ?
C8 C7 C6 C3 3.0(12) . . . 2_454 ?
N2 C21 C20 C19 1.1(14) . . . . ?
C18 C19 C20 C21 -3.8(13) . . . . ?
C16 C19 C20 C21 177.3(8) . . . . ?
C6 C7 C8 C5 -0.8(12) . . . 2_454 ?
C20 C19 C18 C17 3.7(14) . . . . ?
C16 C19 C18 C17 -177.5(8) . . . . ?
C13 N1 C9 C10 -0.6(14) . . . . ?
Zn1 N1 C9 C10 179.0(7) . . . . ?
C11 C10 C9 N1 0.8(16) . . . . ?
C3 C4 C5 C8 -0.9(13) . . . 2_454 ?
N1 C13 C12 C11 -0.4(15) . . . . ?
C10 C11 C12 C13 0.5(14) . . . . ?
C14 C11 C12 C13 -177.4(8) . . . . ?
C10 C11 C14 C15 -62.8(13) . . . . ?
C12 C11 C14 C15 115.0(10) . . . . ?
C16 C15 C14 C11 -57.7(12) . . . . ?
C18 C19 C16 C15 -98.7(11) . . . . ?
C20 C19 C16 C15 80.1(11) . . . . ?
C14 C15 C16 C19 -174.1(8) . . . . ?
C21 N2 C17 C18 -2.1(13) . . . . ?
Zn1 N2 C17 C18 162.5(7) 1_556 . . . ?
C19 C18 C17 N2 -0.8(14) . . . . ?
