#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:12:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180470 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/39/7213962.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_7213962
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         'C24 H19 Ag N2 O4'
_chemical_formula_sum            'C24 H19 Ag N2 O4'
_chemical_formula_weight         507.28
_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                103.67(3)
_cell_angle_beta                 102.74(3)
_cell_angle_gamma                107.87(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7346(19)
_cell_length_b                   9.761(2)
_cell_length_c                   12.173(2)
_cell_measurement_reflns_used    10429
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.05
_cell_volume                     1014.6(5)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0305
_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            8814
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.7616
_exptl_absorpt_correction_T_min  0.7148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3611
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0337
_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)+(0.0248P)²+0.9467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                3249
_reflns_number_total             3611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42148a.txt
_cod_data_source_block           1
_cod_database_code               7213962
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
Ag1 Ag 0.70875(3) 0.02442(3) 0.57035(2) 0.03905(10) Uani 1 1 d .
N1 N 0.7576(3) 0.2031(3) 0.7419(2) 0.0346(6) Uani 1 1 d .
N2 N 0.7340(3) 0.8469(3) 1.4337(2) 0.0305(6) Uani 1 1 d .
O1 O 0.5555(2) 0.1500(3) 0.4450(2) 0.0403(6) Uani 1 1 d .
O2 O 0.4890(2) 0.1972(3) 0.2739(2) 0.0382(5) Uani 1 1 d .
O3 O 1.2833(3) 0.4049(3) 0.3644(2) 0.0467(6) Uani 1 1 d .
O4 O 1.2227(2) 0.1587(3) 0.2718(2) 0.0384(6) Uani 1 1 d .
H1A H 1.3172 0.1787 0.2839 0.096(18) Uiso 1 1 d R
C1 C 0.7344(3) 0.1905(3) 0.3399(3) 0.0264(7) Uani 1 1 d .
C2 C 0.8626(3) 0.2900(4) 0.4311(3) 0.0316(7) Uani 1 1 d .
H2 H 0.8534 0.3416 0.5021 0.038 Uiso 1 1 calc R
C3 C 1.0080(3) 0.3154(3) 0.4194(3) 0.0304(7) Uani 1 1 d .
H3 H 1.0930 0.3874 0.4814 0.036 Uiso 1 1 calc R
C4 C 1.0274(3) 0.2364(3) 0.3184(3) 0.0253(6) Uani 1 1 d .
C5 C 0.8971(3) 0.1242(3) 0.2230(2) 0.0234(6) Uani 1 1 d .
C6 C 0.7486(3) 0.1036(3) 0.2333(3) 0.0253(6) Uani 1 1 d .
C7 C 0.6192(4) -0.0098(4) 0.1408(3) 0.0364(8) Uani 1 1 d .
H7 H 0.5227 -0.0249 0.1474 0.044 Uiso 1 1 calc R
C8 C 0.6343(4) -0.0971(4) 0.0420(3) 0.0416(8) Uani 1 1 d .
H8 H 0.5482 -0.1709 -0.0180 0.050 Uiso 1 1 calc R
C9 C 0.7789(4) -0.0762(4) 0.0303(3) 0.0371(8) Uani 1 1 d .
H9 H 0.7880 -0.1363 -0.0373 0.045 Uiso 1 1 calc R
C10 C 0.9064(4) 0.0316(4) 0.1176(3) 0.0307(7) Uani 1 1 d .
H10 H 1.0012 0.0449 0.1079 0.037 Uiso 1 1 calc R
C11 C 0.5805(3) 0.1768(3) 0.3548(3) 0.0288(7) Uani 1 1 d .
C12 C 1.1907(3) 0.2750(4) 0.3189(3) 0.0283(7) Uani 1 1 d .
C13 C 0.7299(5) 0.3284(4) 0.7400(3) 0.0465(9) Uani 1 1 d .
H13 H 0.7083 0.3469 0.6678 0.056 Uiso 1 1 calc R
C14 C 0.7319(5) 0.4317(4) 0.8402(3) 0.0549(11) Uani 1 1 d .
H14 H 0.7112 0.5170 0.8342 0.066 Uiso 1 1 calc R
C15 C 0.7643(5) 0.4098(4) 0.9491(3) 0.0492(10) Uani 1 1 d .
C16 C 0.7958(5) 0.2818(4) 0.9520(3) 0.0468(9) Uani 1 1 d .
H16 H 0.8196 0.2621 1.0235 0.056 Uiso 1 1 calc R
C17 C 0.7919(4) 0.1830(4) 0.8480(3) 0.0412(8) Uani 1 1 d .
H17 H 0.8144 0.0980 0.8521 0.049 Uiso 1 1 calc R
C18 C 0.7567(7) 0.5214(5) 1.0554(4) 0.0790(13) Uani 1 1 d U
H18A H 0.8303 0.6209 1.0668 0.095 Uiso 1 1 calc R
H18B H 0.6569 0.5268 1.0333 0.095 Uiso 1 1 calc R
C19 C 0.7815(6) 0.4989(4) 1.1691(3) 0.0610(10) Uani 1 1 d U
H19A H 0.8830 0.4988 1.1957 0.073 Uiso 1 1 calc R
H19B H 0.7094 0.3999 1.1604 0.073 Uiso 1 1 calc R
C20 C 0.7649(4) 0.6197(4) 1.2627(3) 0.0424(8) Uani 1 1 d U
C21 C 0.6539(4) 0.5856(4) 1.3174(3) 0.0389(8) Uani 1 1 d .
H21 H 0.5871 0.4854 1.2971 0.047 Uiso 1 1 calc R
C22 C 0.6424(4) 0.7002(4) 1.4020(3) 0.0345(7) Uani 1 1 d .
H22 H 0.5682 0.6746 1.4384 0.041 Uiso 1 1 calc R
C23 C 0.8411(4) 0.8801(4) 1.3805(3) 0.0325(7) Uani 1 1 d .
H23 H 0.9059 0.9813 1.4016 0.039 Uiso 1 1 calc R
C24 C 0.8598(4) 0.7716(4) 1.2962(3) 0.0372(8) Uani 1 1 d .
H24 H 0.9358 0.8000 1.2617 0.045 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'
Ag Ag -0.8971 1.1015 '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
N2 Ag1 N1 160.63(10) 1_544 .
N2 Ag1 O1 92.96(9) 1_544 2_656
N1 Ag1 O1 98.46(10) . 2_656
N2 Ag1 O1 104.21(8) 1_544 .
N1 Ag1 O1 92.60(9) . .
O1 Ag1 O1 83.74(8) 2_656 .
C13 N1 C17 116.6(3) . .
C13 N1 Ag1 119.3(2) . .
C17 N1 Ag1 123.4(2) . .
C22 N2 C23 117.2(3) . .
C22 N2 Ag1 120.6(2) . 1_566
C23 N2 Ag1 122.2(2) . 1_566
C11 O1 Ag1 119.8(2) . 2_656
C11 O1 Ag1 122.88(19) . .
Ag1 O1 Ag1 96.26(8) 2_656 .
C12 O4 H1A 114.2 . .
C2 C1 C6 119.5(3) . .
C2 C1 C11 118.5(3) . .
C6 C1 C11 122.0(3) . .
C1 C2 C3 121.1(3) . .
C1 C2 H2 119.5 . .
C3 C2 H2 119.5 . .
C4 C3 C2 121.5(3) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C5 119.6(3) . .
C3 C4 C12 115.6(3) . .
C5 C4 C12 124.9(3) . .
C10 C5 C4 123.6(3) . .
C10 C5 C6 117.8(3) . .
C4 C5 C6 118.6(2) . .
C7 C6 C1 121.2(3) . .
C7 C6 C5 119.1(3) . .
C1 C6 C5 119.6(3) . .
C8 C7 C6 120.8(3) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 120.4(3) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C10 C9 C8 120.5(3) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C5 121.4(3) . .
C9 C10 H10 119.3 . .
C5 C10 H10 119.3 . .
O1 C11 O2 125.7(3) . .
O1 C11 C1 118.0(3) . .
O2 C11 C1 116.3(3) . .
O3 C12 O4 124.1(3) . .
O3 C12 C4 120.9(3) . .
O4 C12 C4 115.0(3) . .
N1 C13 C14 122.9(3) . .
N1 C13 H13 118.6 . .
C14 C13 H13 118.6 . .
C15 C14 C13 120.6(3) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 116.7(3) . .
C14 C15 C18 118.8(3) . .
C16 C15 C18 124.4(3) . .
C15 C16 C17 119.7(3) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
N1 C17 C16 123.5(3) . .
N1 C17 H17 118.2 . .
C16 C17 H17 118.2 . .
C19 C18 C15 120.9(4) . .
C19 C18 H18A 107.1 . .
C15 C18 H18A 107.1 . .
C19 C18 H18B 107.1 . .
C15 C18 H18B 107.1 . .
H18A C18 H18B 106.8 . .
C18 C19 C20 113.0(3) . .
C18 C19 H19A 109.0 . .
C20 C19 H19A 109.0 . .
C18 C19 H19B 109.0 . .
C20 C19 H19B 109.0 . .
H19A C19 H19B 107.8 . .
C21 C20 C24 117.0(3) . .
C21 C20 C19 122.2(3) . .
C24 C20 C19 120.7(3) . .
C22 C21 C20 120.1(3) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
N2 C22 C21 122.7(3) . .
N2 C22 H22 118.7 . .
C21 C22 H22 118.7 . .
N2 C23 C24 123.2(3) . .
N2 C23 H23 118.4 . .
C24 C23 H23 118.4 . .
C23 C24 C20 119.8(3) . .
C23 C24 H24 120.1 . .
C20 C24 H24 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.215(2) 1_544
Ag1 N1 2.227(3) .
Ag1 O1 2.550(2) 2_656
Ag1 O1 2.656(2) .
N1 C13 1.335(4) .
N1 C17 1.337(4) .
N2 C22 1.341(4) .
N2 C23 1.342(4) .
N2 Ag1 2.215(2) 1_566
O1 C11 1.245(4) .
O1 Ag1 2.549(2) 2_656
O2 C11 1.271(4) .
O3 C12 1.214(4) .
O4 C12 1.305(4) .
O4 H1A 0.8500 .
C1 C2 1.367(4) .
C1 C6 1.433(4) .
C1 C11 1.518(4) .
C2 C3 1.406(4) .
C2 H2 0.9300 .
C3 C4 1.373(4) .
C3 H3 0.9300 .
C4 C5 1.433(4) .
C4 C12 1.516(4) .
C5 C10 1.423(4) .
C5 C6 1.434(4) .
C6 C7 1.418(4) .
C7 C8 1.366(4) .
C7 H7 0.9300 .
C8 C9 1.403(5) .
C8 H8 0.9300 .
C9 C10 1.366(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C13 C14 1.379(5) .
C13 H13 0.9300 .
C14 C15 1.375(5) .
C14 H14 0.9300 .
C15 C16 1.381(5) .
C15 C18 1.514(5) .
C16 C17 1.383(4) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.432(5) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.510(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.386(5) .
C20 C24 1.388(5) .
C21 C22 1.381(4) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.377(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
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
O4 H1A O2 0.85 1.66 2.496(3) 166.7 1_655
