#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:12:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180470 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/39/7213964.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_7213964
loop_
_publ_author_name
'Li, Ni-Ya'
'Ge, Yu'
'Wang, Tao'
'Wang, Shu-Jun'
'Ji, Xue-Ying'
'Liu, Dong'
_publ_section_title
;
 Construction of a series of coordination polymers based on
 1,4-naphthalenedicarboxylic and flexible dipyridyl ligands
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2168
_journal_paper_doi               10.1039/c3ce42148a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C18 H12 Cd N O4'
_chemical_formula_sum            'C18 H12 Cd N O4'
_chemical_formula_weight         418.70
_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                 116.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.720(3)
_cell_length_b                   16.120(3)
_cell_length_c                   13.476(3)
_cell_measurement_reflns_used    15909
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.05
_cell_volume                     3058.2(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12935
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  0.6701
_exptl_absorpt_correction_T_min  0.6308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0247P)²+5.4091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                2612
_reflns_number_total             2703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42148a.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7213964
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 -0.545576(12) -0.024372(11) 0.105928(16) 0.02593(9) Uani 1 1 d .
N1 N -0.68949(16) 0.03598(15) -0.01729(19) 0.0295(5) Uani 1 1 d .
O1 O -0.45847(13) 0.07287(12) 0.06701(16) 0.0324(4) Uani 1 1 d .
O2 O -0.40989(15) 0.06141(14) 0.24710(18) 0.0393(5) Uani 1 1 d .
O3 O -0.07159(15) 0.37543(13) 0.31601(18) 0.0408(5) Uani 1 1 d .
O4 O -0.13456(15) 0.38157(14) 0.13090(18) 0.0437(6) Uani 1 1 d .
C1 C -0.32477(17) 0.15385(15) 0.1844(2) 0.0213(5) Uani 1 1 d .
C2 C -0.34806(18) 0.21895(17) 0.1112(2) 0.0271(6) Uani 1 1 d .
H2 H -0.4093 0.2217 0.0518 0.033 Uiso 1 1 calc R
C3 C -0.28191(19) 0.28139(17) 0.1237(2) 0.0300(6) Uani 1 1 d .
H3 H -0.3001 0.3261 0.0737 0.036 Uiso 1 1 calc R
C4 C -0.19082(18) 0.27839(16) 0.2080(2) 0.0238(5) Uani 1 1 d .
C5 C -0.16170(18) 0.20835(16) 0.2806(2) 0.0217(5) Uani 1 1 d .
C6 C -0.23001(17) 0.14605(15) 0.2712(2) 0.0203(5) Uani 1 1 d .
C7 C -0.19949(19) 0.07625(17) 0.3430(2) 0.0266(6) Uani 1 1 d .
H7 H -0.2438 0.0355 0.3385 0.032 Uiso 1 1 calc R
C8 C -0.1063(2) 0.06768(18) 0.4186(2) 0.0342(6) Uani 1 1 d .
H8 H -0.0873 0.0214 0.4659 0.041 Uiso 1 1 calc R
C9 C -0.0385(2) 0.1280(2) 0.4261(2) 0.0376(7) Uani 1 1 d .
H9 H 0.0256 0.1208 0.4769 0.045 Uiso 1 1 calc R
C10 C -0.06548(19) 0.19636(18) 0.3600(2) 0.0305(6) Uani 1 1 d .
H10 H -0.0198 0.2365 0.3669 0.037 Uiso 1 1 calc R
C11 C -0.40159(18) 0.09141(15) 0.1671(2) 0.0241(5) Uani 1 1 d .
C12 C -0.12536(18) 0.35123(16) 0.2208(2) 0.0275(6) Uani 1 1 d .
C13 C -0.7026(2) 0.1167(2) -0.0444(3) 0.0381(7) Uani 1 1 d .
H13 H -0.6514 0.1535 -0.0090 0.046 Uiso 1 1 calc R
C14 C -0.7885(2) 0.1482(2) -0.1224(3) 0.0411(7) Uani 1 1 d .
H14 H -0.7950 0.2054 -0.1382 0.049 Uiso 1 1 calc R
C15 C -0.8648(2) 0.0956(2) -0.1771(2) 0.0348(7) Uani 1 1 d .
C16 C -0.8513(2) 0.0124(2) -0.1478(2) 0.0368(7) Uani 1 1 d .
H16 H -0.9014 -0.0256 -0.1819 0.044 Uiso 1 1 calc R
C17 C -0.7644(2) -0.01436(18) -0.0687(2) 0.0318(6) Uani 1 1 d .
H17 H -0.7571 -0.0709 -0.0497 0.038 Uiso 1 1 calc R
C18 C -0.9599(2) 0.1237(3) -0.2682(3) 0.0504(9) Uani 1 1 d .
H18A H -0.9779 0.0869 -0.3324 0.060 Uiso 1 1 calc R
H18B H -0.9530 0.1799 -0.2916 0.060 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'
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'
Cd Cd -0.8075 1.2024 '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
O4 Cd1 O1 176.08(7) 3_445 .
O4 Cd1 O3 83.15(9) 3_445 4_445
O1 Cd1 O3 98.36(8) . 4_445
O4 Cd1 N1 85.12(8) 3_445 .
O1 Cd1 N1 92.33(8) . .
O3 Cd1 N1 158.85(8) 4_445 .
O4 Cd1 O1 102.18(8) 3_445 5_455
O1 Cd1 O1 74.53(7) . 5_455
O3 Cd1 O1 81.94(7) 4_445 5_455
N1 Cd1 O1 83.42(8) . 5_455
O4 Cd1 O2 129.97(7) 3_445 .
O1 Cd1 O2 53.94(7) . .
O3 Cd1 O2 78.87(8) 4_445 .
N1 Cd1 O2 121.92(8) . .
O1 Cd1 O2 120.63(6) 5_455 .
C17 N1 C13 116.9(3) . .
C17 N1 Cd1 117.66(19) . .
C13 N1 Cd1 125.34(19) . .
C11 O1 Cd1 97.32(16) . .
C11 O1 Cd1 139.89(17) . 5_455
Cd1 O1 Cd1 105.47(7) . 5_455
C11 O2 Cd1 86.52(16) . .
C12 O3 Cd1 136.38(19) . 4_455
C12 O4 Cd1 127.74(18) . 3
C2 C1 C6 120.1(2) . .
C2 C1 C11 117.4(2) . .
C6 C1 C11 122.5(2) . .
C1 C2 C3 121.0(2) . .
C1 C2 H2 119.5 . .
C3 C2 H2 119.5 . .
C4 C3 C2 121.2(2) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 119.4(2) . .
C3 C4 C12 118.0(2) . .
C5 C4 C12 122.6(2) . .
C10 C5 C4 122.1(2) . .
C10 C5 C6 118.3(2) . .
C4 C5 C6 119.6(2) . .
C7 C6 C1 122.6(2) . .
C7 C6 C5 118.8(2) . .
C1 C6 C5 118.5(2) . .
C8 C7 C6 120.8(2) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 120.5(3) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C10 C9 C8 120.3(3) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C5 121.3(3) . .
C9 C10 H10 119.4 . .
C5 C10 H10 119.4 . .
O2 C11 O1 122.1(2) . .
O2 C11 C1 120.8(2) . .
O1 C11 C1 117.1(2) . .
O3 C12 O4 127.4(2) . .
O3 C12 C4 118.3(2) . .
O4 C12 C4 114.2(2) . .
N1 C13 C14 122.7(3) . .
N1 C13 H13 118.6 . .
C14 C13 H13 118.6 . .
C15 C14 C13 120.0(3) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 117.1(3) . .
C14 C15 C18 123.6(3) . .
C16 C15 C18 119.3(3) . .
C17 C16 C15 119.8(3) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
N1 C17 C16 123.5(3) . .
N1 C17 H17 118.3 . .
C16 C17 H17 118.3 . .
C15 C18 C18 113.0(3) . 2_354
C15 C18 H18A 109.0 . .
C18 C18 H18A 109.0 2_354 .
C15 C18 H18B 109.0 . .
C18 C18 H18B 109.0 2_354 .
H18A C18 H18B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.1880(19) 3_445
Cd1 O1 2.2905(19) .
Cd1 O3 2.320(2) 4_445
Cd1 N1 2.341(2) .
Cd1 O1 2.486(2) 5_455
Cd1 O2 2.544(2) .
N1 C17 1.341(4) .
N1 C13 1.343(4) .
O1 C11 1.278(3) .
O1 Cd1 2.486(2) 5_455
O2 C11 1.241(3) .
O3 C12 1.244(3) .
O3 Cd1 2.320(2) 4_455
O4 C12 1.254(3) .
O4 Cd1 2.1881(19) 3
C1 C2 1.373(4) .
C1 C6 1.433(4) .
C1 C11 1.508(3) .
C2 C3 1.402(4) .
C2 H2 0.9400 .
C3 C4 1.377(4) .
C3 H3 0.9400 .
C4 C5 1.429(4) .
C4 C12 1.520(3) .
C5 C10 1.425(4) .
C5 C6 1.434(3) .
C6 C7 1.421(4) .
C7 C8 1.370(4) .
C7 H7 0.9400 .
C8 C9 1.413(4) .
C8 H8 0.9400 .
C9 C10 1.361(4) .
C9 H9 0.9400 .
C10 H10 0.9400 .
C13 C14 1.388(4) .
C13 H13 0.9400 .
C14 C15 1.384(4) .
C14 H14 0.9400 .
C15 C16 1.387(5) .
C15 C18 1.522(4) .
C16 C17 1.376(4) .
C16 H16 0.9400 .
C17 H17 0.9400 .
C18 C18 1.544(7) 2_354
C18 H18A 0.9800 .
C18 H18B 0.9800 .
