#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:01:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180408 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/77/7207791.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_7207791
loop_
_publ_author_name
'Gong, Yun'
'Wu, Tao'
'Lin, JianHua'
_publ_section_title
;
 Metal--organic frameworks based on naphthalene-1,5-diyldioxy-di-acetate:
 structures, topologies, photoluminescence and photocatalytic properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3727
_journal_paper_doi               10.1039/c2ce06529k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C26 H18 Cd N2 O6'
_chemical_formula_weight         566.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 98.104(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.8352(9)
_cell_length_b                   11.4382(3)
_cell_length_c                   7.3069(3)
_cell_measurement_reflns_used    3645
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6508
_cell_measurement_theta_min      2.8101
_cell_volume                     2137.69(13)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford XCalibur Eos'
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4506
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0210
_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)+(0.0281P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                1691
_reflns_number_total             1880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06529k.txt
_cod_data_source_block           1224-2
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207791
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cd1 Cd 1.0000 0.600158(16) 0.7500 0.02404(9) Uani 1 2 d S
O2 O 0.97031(6) 0.61540(13) 0.4347(2) 0.0320(4) Uani 1 1 d .
O3 O 1.07755(6) 0.51200(12) 0.7445(2) 0.0364(4) Uani 1 1 d .
O1 O 0.84055(6) 0.63218(12) 0.2221(2) 0.0343(4) Uani 1 1 d .
N1 N 0.95049(7) 0.77445(14) 0.7951(2) 0.0280(4) Uani 1 1 d .
C1 C 0.90238(10) 0.7749(2) 0.8369(3) 0.0383(6) Uani 1 1 d .
H1 H 0.8868 0.7035 0.8562 0.046 Uiso 1 1 calc R
C2 C 0.87384(11) 0.8765(2) 0.8535(4) 0.0497(7) Uani 1 1 d .
H2 H 0.8397 0.8729 0.8802 0.060 Uiso 1 1 calc R
C3 C 0.89684(10) 0.9809(2) 0.8300(4) 0.0490(7) Uani 1 1 d .
H3 H 0.8783 1.0499 0.8394 0.059 Uiso 1 1 calc R
C4 C 0.94824(10) 0.98531(18) 0.7916(3) 0.0362(6) Uani 1 1 d .
C5 C 0.97362(9) 0.87860(16) 0.7716(3) 0.0272(5) Uani 1 1 d .
C6 C 0.97544(11) 1.09238(17) 0.7695(4) 0.0459(7) Uani 1 1 d .
H6 H 0.9587 1.1632 0.7825 0.055 Uiso 1 1 calc R
C13 C 0.92799(9) 0.57810(16) 0.3534(3) 0.0253(5) Uani 1 1 d .
C12 C 0.87970(8) 0.64687(18) 0.3786(3) 0.0281(5) Uani 1 1 d .
H12A H 0.8664 0.6203 0.4891 0.034 Uiso 1 1 calc R
H12B H 0.8885 0.7291 0.3941 0.034 Uiso 1 1 calc R
C10 C 0.80090(8) 0.71206(16) 0.1979(3) 0.0255(5) Uani 1 1 d .
C11 C 0.79027(9) 0.79085(18) 0.3285(3) 0.0313(5) Uani 1 1 d .
H11 H 0.8101 0.7913 0.4450 0.038 Uiso 1 1 calc R
C9 C 0.77052(8) 0.70858(16) 0.0201(3) 0.0239(5) Uani 1 1 d .
C8 C 0.78043(9) 0.62739(17) -0.1173(3) 0.0290(5) Uani 1 1 d .
H8 H 0.8073 0.5731 -0.0917 0.035 Uiso 1 1 calc R
C7 C 0.75098(9) 0.62864(19) -0.2854(3) 0.0330(5) Uani 1 1 d .
H7 H 0.7581 0.5753 -0.3746 0.040 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'
Cd Cd -0.8075 1.2024 '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'
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 Cd1 O3 126.71(8) 2_756 .
O3 Cd1 O2 100.70(5) 2_756 2_756
O3 Cd1 O2 83.19(5) . 2_756
O3 Cd1 O2 83.19(5) 2_756 .
O3 Cd1 O2 100.70(5) . .
O2 Cd1 O2 171.42(7) 2_756 .
O3 Cd1 N1 149.62(6) 2_756 2_756
O3 Cd1 N1 82.96(5) . 2_756
O2 Cd1 N1 88.06(6) 2_756 2_756
O2 Cd1 N1 84.86(5) . 2_756
O3 Cd1 N1 82.96(5) 2_756 .
O3 Cd1 N1 149.62(6) . .
O2 Cd1 N1 84.86(5) 2_756 .
O2 Cd1 N1 88.06(6) . .
N1 Cd1 N1 68.80(8) 2_756 .
C13 O2 Cd1 126.25(14) . .
C13 O3 Cd1 110.44(14) 5_766 .
C10 O1 C12 117.34(16) . .
C1 N1 C5 118.18(18) . .
C1 N1 Cd1 124.61(14) . .
C5 N1 Cd1 117.20(14) . .
N1 C1 C2 123.4(2) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C3 C2 C1 118.6(2) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 120.2(2) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C5 117.5(2) . .
C3 C4 C6 123.3(2) . .
C5 C4 C6 119.2(2) . .
N1 C5 C4 122.1(2) . .
N1 C5 C5 118.38(12) . 2_756
C4 C5 C5 119.53(14) . 2_756
C6 C6 C4 121.25(14) 2_756 .
C6 C6 H6 119.4 2_756 .
C4 C6 H6 119.4 . .
O2 C13 O3 125.3(2) . 5_766
O2 C13 C12 116.70(18) . .
O3 C13 C12 118.0(2) 5_766 .
O1 C12 C13 110.24(16) . .
O1 C12 H12A 109.6 . .
C13 C12 H12A 109.6 . .
O1 C12 H12B 109.6 . .
C13 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
O1 C10 C11 124.8(2) . .
O1 C10 C9 114.03(17) . .
C11 C10 C9 121.12(18) . .
C10 C11 C7 119.6(2) . 7_665
C10 C11 H11 120.2 . .
C7 C11 H11 120.2 7_665 .
C8 C9 C10 122.32(18) . .
C8 C9 C9 119.6(2) . 7_665
C10 C9 C9 118.1(2) . 7_665
C7 C8 C9 120.17(19) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C8 C7 C11 121.4(2) . 7_665
C8 C7 H7 119.3 . .
C11 C7 H7 119.3 7_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.2484(15) 2_756
Cd1 O3 2.2484(15) .
Cd1 O2 2.3300(15) 2_756
Cd1 O2 2.3300(15) .
Cd1 N1 2.4161(17) 2_756
Cd1 N1 2.4161(17) .
O2 C13 1.244(3) .
O3 C13 1.251(2) 5_766
O1 C10 1.365(2) .
O1 C12 1.426(2) .
N1 C1 1.321(3) .
N1 C5 1.354(3) .
C1 C2 1.391(3) .
C1 H1 0.9300 .
C2 C3 1.356(3) .
C2 H2 0.9300 .
C3 C4 1.396(3) .
C3 H3 0.9300 .
C4 C5 1.403(3) .
C4 C6 1.432(3) .
C5 C5 1.442(5) 2_756
C6 C6 1.339(5) 2_756
C6 H6 0.9300 .
C13 O3 1.251(2) 5_766
C13 C12 1.508(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C10 C11 1.368(3) .
C10 C9 1.420(3) .
C11 C7 1.410(3) 7_665
C11 H11 0.9300 .
C9 C8 1.418(3) .
C9 C9 1.422(4) 7_665
C8 C7 1.351(3) .
C8 H8 0.9300 .
C7 C11 1.410(3) 7_665
C7 H7 0.9300 .
