#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180393 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206291.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_7206291
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            'C10 H12 Cd Cl2 N O2'
_chemical_formula_weight         361.51
_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                104.61(3)
_cell_angle_beta                 101.05(3)
_cell_angle_gamma                99.64(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2223(14)
_cell_length_b                   8.2583(17)
_cell_length_c                   11.575(2)
_cell_measurement_reflns_used    6199
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     638.5(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  SCX-MINI
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6741
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0304
_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)+(0.0188P)²+0.2650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                2368
_reflns_number_total             2899
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c1ce05287j.txt
_cod_data_source_block           5
_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        638.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206291
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
Cd1 Cd 0.0000 0.0000 1.0000 0.02666(9) Uani 1 2 d S . .
Cd2 Cd 0.5000 0.0000 1.0000 0.02713(9) Uani 1 2 d S . .
Cl1 Cl 0.17674(10) -0.21810(10) 0.89479(8) 0.03575(19) Uani 1 1 d . . .
Cl2 Cl 0.32828(10) 0.12816(10) 1.17193(7) 0.03365(18) Uani 1 1 d . . .
O1 O 0.0897(3) 0.1782(3) 0.88470(19) 0.0315(5) Uani 1 1 d . . .
O2 O 0.4020(3) 0.1854(3) 0.8889(2) 0.0346(5) Uani 1 1 d . . .
N1 N 0.7197(4) 0.2573(4) 0.7840(3) 0.0453(8) Uani 1 1 d . . .
H1A H 0.6205 0.2292 0.8172 0.054 Uiso 1 1 calc R . .
H1B H 0.8136 0.2065 0.8104 0.054 Uiso 1 1 calc R . .
C1 C 0.2368(4) 0.2021(4) 0.8429(3) 0.0247(6) Uani 1 1 d . . .
C2 C 0.2106(4) 0.2519(4) 0.7257(3) 0.0240(6) Uani 1 1 d . . .
C3 C 0.2832(4) 0.4143(4) 0.7247(3) 0.0326(7) Uani 1 1 d . . .
H3 H 0.3524 0.4995 0.8008 0.039 Uiso 1 1 d R . .
C4 C 0.2567(5) 0.4604(4) 0.6134(3) 0.0394(8) Uani 1 1 d . . .
H4 H 0.3091 0.5759 0.6147 0.047 Uiso 1 1 d R . .
C5 C 0.1583(5) 0.3416(4) 0.5057(3) 0.0371(8) Uani 1 1 d . . .
H5 H 0.1434 0.3735 0.4309 0.045 Uiso 1 1 d R . .
C6 C 0.0783(4) 0.1691(4) 0.5014(3) 0.0291(7) Uani 1 1 d . . .
C7 C 0.1052(4) 0.1219(4) 0.6126(3) 0.0257(6) Uani 1 1 d . . .
C8 C 0.0272(4) -0.0467(4) 0.6089(3) 0.0299(7) Uani 1 1 d . . .
H8 H 0.0460 -0.0779 0.6814 0.036 Uiso 1 1 calc R . .
C9 C 0.6525(7) 0.1874(8) 0.6487(4) 0.0934(19) Uani 1 1 d . . .
H9A H 0.5371 0.2240 0.6208 0.140 Uiso 1 1 calc R . .
H9B H 0.6253 0.0642 0.6258 0.140 Uiso 1 1 calc R . .
H9C H 0.7516 0.2286 0.6116 0.140 Uiso 1 1 calc R . .
C10 C 0.7934(6) 0.4418(5) 0.8290(6) 0.102(2) Uani 1 1 d . . .
H10A H 0.9155 0.4711 0.8093 0.153 Uiso 1 1 calc R . .
H10B H 0.8107 0.4794 0.9167 0.153 Uiso 1 1 calc R . .
H10C H 0.7029 0.4971 0.7909 0.153 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
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
O1 Cd1 O1 180.000(1) . 2_557 ?
O1 Cd1 Cl1 90.06(5) . 2_557 ?
O1 Cd1 Cl1 89.94(5) 2_557 2_557 ?
O1 Cd1 Cl1 89.94(5) . . ?
O1 Cd1 Cl1 90.06(5) 2_557 . ?
Cl1 Cd1 Cl1 180.0 2_557 . ?
O1 Cd1 Cl2 87.34(6) . 2_557 ?
O1 Cd1 Cl2 92.66(6) 2_557 2_557 ?
Cl1 Cd1 Cl2 85.94(4) 2_557 2_557 ?
Cl1 Cd1 Cl2 94.06(4) . 2_557 ?
O1 Cd1 Cl2 92.66(6) . . ?
O1 Cd1 Cl2 87.34(6) 2_557 . ?
Cl1 Cd1 Cl2 94.06(4) 2_557 . ?
Cl1 Cd1 Cl2 85.94(4) . . ?
Cl2 Cd1 Cl2 180.000(1) 2_557 . ?
O2 Cd2 O2 180.000(1) . 2_657 ?
O2 Cd2 Cl1 89.92(6) . 2_657 ?
O2 Cd2 Cl1 90.08(6) 2_657 2_657 ?
O2 Cd2 Cl1 90.08(6) . . ?
O2 Cd2 Cl1 89.92(6) 2_657 . ?
Cl1 Cd2 Cl1 180.0 2_657 . ?
O2 Cd2 Cl2 90.73(6) . . ?
O2 Cd2 Cl2 89.27(6) 2_657 . ?
Cl1 Cd2 Cl2 93.70(4) 2_657 . ?
Cl1 Cd2 Cl2 86.30(4) . . ?
O2 Cd2 Cl2 89.27(6) . 2_657 ?
O2 Cd2 Cl2 90.73(6) 2_657 2_657 ?
Cl1 Cd2 Cl2 86.30(4) 2_657 2_657 ?
Cl1 Cd2 Cl2 93.70(4) . 2_657 ?
Cl2 Cd2 Cl2 180.00(2) . 2_657 ?
Cd2 Cl1 Cd1 89.36(3) . . ?
Cd2 Cl2 Cd1 86.33(3) . . ?
C1 O1 Cd1 131.27(18) . . ?
C1 O2 Cd2 131.36(18) . . ?
C10 N1 C9 114.7(4) . . ?
C10 N1 H1A 108.6 . . ?
C9 N1 H1A 108.6 . . ?
C10 N1 H1B 108.6 . . ?
C9 N1 H1B 108.6 . . ?
H1A N1 H1B 107.6 . . ?
O2 C1 O1 126.0(3) . . ?
O2 C1 C2 117.3(2) . . ?
O1 C1 C2 116.7(2) . . ?
C3 C2 C7 120.2(3) . . ?
C3 C2 C1 121.7(3) . . ?
C7 C2 C1 118.1(3) . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.5 . . ?
C8 C6 C7 119.4(3) 2_556 . ?
C8 C6 C5 121.5(3) 2_556 . ?
C7 C6 C5 119.1(3) . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 C2 122.4(3) . . ?
C6 C7 C2 118.3(3) . . ?
C6 C8 C7 121.2(3) 2_556 . ?
C6 C8 H8 119.4 2_556 . ?
C7 C8 H8 119.4 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
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
Cd1 O1 2.317(2) . ?
Cd1 O1 2.317(2) 2_557 ?
Cd1 Cl1 2.5721(11) 2_557 ?
Cd1 Cl1 2.5721(11) . ?
Cd1 Cl2 2.6439(14) 2_557 ?
Cd1 Cl2 2.6439(14) . ?
Cd2 O2 2.347(2) . ?
Cd2 O2 2.347(2) 2_657 ?
Cd2 Cl1 2.5638(14) 2_657 ?
Cd2 Cl1 2.5638(14) . ?
Cd2 Cl2 2.6348(11) . ?
Cd2 Cl2 2.6348(11) 2_657 ?
O1 C1 1.255(3) . ?
O2 C1 1.255(3) . ?
N1 C10 1.448(5) . ?
N1 C9 1.476(5) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C1 C2 1.501(4) . ?
C2 C3 1.360(4) . ?
C2 C7 1.443(4) . ?
C3 C4 1.421(4) . ?
C3 H3 0.9600 . ?
C4 C5 1.353(5) . ?
C4 H4 0.9601 . ?
C5 C6 1.429(4) . ?
C5 H5 0.9599 . ?
C6 C8 1.397(4) 2_556 ?
C6 C7 1.424(4) . ?
C7 C8 1.399(4) . ?
C8 C6 1.397(4) 2_556 ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O2 0.90 1.94 2.840(3) 175.7 .
N1 H1B O1 0.90 2.09 2.950(3) 159.3 1_655
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
O2 Cd2 Cl1 Cd1 -64.48(6) . . . . ?
O2 Cd2 Cl1 Cd1 115.52(6) 2_657 . . . ?
Cl1 Cd2 Cl1 Cd1 145(100) 2_657 . . . ?
Cl2 Cd2 Cl1 Cd1 26.25(3) . . . . ?
Cl2 Cd2 Cl1 Cd1 -153.75(3) 2_657 . . . ?
O1 Cd1 Cl1 Cd2 66.51(6) . . . . ?
O1 Cd1 Cl1 Cd2 -113.49(6) 2_557 . . . ?
Cl1 Cd1 Cl1 Cd2 -145(100) 2_557 . . . ?
Cl2 Cd1 Cl1 Cd2 153.84(3) 2_557 . . . ?
Cl2 Cd1 Cl1 Cd2 -26.16(3) . . . . ?
O2 Cd2 Cl2 Cd1 64.50(6) . . . . ?
O2 Cd2 Cl2 Cd1 -115.50(6) 2_657 . . . ?
Cl1 Cd2 Cl2 Cd1 154.46(3) 2_657 . . . ?
Cl1 Cd2 Cl2 Cd1 -25.54(3) . . . . ?
Cl2 Cd2 Cl2 Cd1 -154(100) 2_657 . . . ?
O1 Cd1 Cl2 Cd2 -64.29(5) . . . . ?
O1 Cd1 Cl2 Cd2 115.71(5) 2_557 . . . ?
Cl1 Cd1 Cl2 Cd2 -154.54(3) 2_557 . . . ?
Cl1 Cd1 Cl2 Cd2 25.46(3) . . . . ?
Cl2 Cd1 Cl2 Cd2 38(100) 2_557 . . . ?
O1 Cd1 O1 C1 -38(100) 2_557 . . . ?
Cl1 Cd1 O1 C1 148.7(2) 2_557 . . . ?
Cl1 Cd1 O1 C1 -31.3(2) . . . . ?
Cl2 Cd1 O1 C1 -125.4(2) 2_557 . . . ?
Cl2 Cd1 O1 C1 54.6(2) . . . . ?
O2 Cd2 O2 C1 20(100) 2_657 . . . ?
Cl1 Cd2 O2 C1 -153.8(3) 2_657 . . . ?
Cl1 Cd2 O2 C1 26.2(3) . . . . ?
Cl2 Cd2 O2 C1 -60.1(3) . . . . ?
Cl2 Cd2 O2 C1 119.9(3) 2_657 . . . ?
Cd2 O2 C1 O1 32.0(4) . . . . ?
Cd2 O2 C1 C2 -146.7(2) . . . . ?
Cd1 O1 C1 O2 -28.6(4) . . . . ?
Cd1 O1 C1 C2 150.2(2) . . . . ?
O2 C1 C2 C3 -73.9(4) . . . . ?
O1 C1 C2 C3 107.2(3) . . . . ?
O2 C1 C2 C7 106.1(3) . . . . ?
O1 C1 C2 C7 -72.8(3) . . . . ?
C7 C2 C3 C4 0.4(4) . . . . ?
C1 C2 C3 C4 -179.6(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C8 178.5(3) . . . 2_556 ?
C4 C5 C6 C7 -0.8(5) . . . . ?
C8 C6 C7 C8 0.7(5) 2_556 . . . ?
C5 C6 C7 C8 180.0(3) . . . . ?
C8 C6 C7 C2 -178.5(3) 2_556 . . . ?
C5 C6 C7 C2 0.9(4) . . . . ?
C3 C2 C7 C8 -179.8(3) . . . . ?
C1 C2 C7 C8 0.2(4) . . . . ?
C3 C2 C7 C6 -0.7(4) . . . . ?
C1 C2 C7 C6 179.3(2) . . . . ?
C6 C7 C8 C6 -0.7(5) . . . 2_556 ?
C2 C7 C8 C6 178.4(3) . . . 2_556 ?
