#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:33:27 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179585 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/50/4505027.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_4505027
loop_
_publ_author_name
'Wong, Ken-Tsung'
'Liao, Yuan-Li'
'Peng, Ying-Chu'
'Wang, Chih-Chieh'
'Lin, Sue-Yi'
'Yang, Cheng-Han'
'Tseng, Shih-Min'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
_publ_section_title
;
 A Novel Right-Angled Ligand that Forms Polymeric Metal−Organic
 Frameworks with Nanometer-Sized Square Cavities
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              667
_journal_paper_doi               10.1021/cg049822o
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C71 H49 Ag B F4 N4 O'
_chemical_formula_weight         1168.82
_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                 109.220(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.7092(12)
_cell_length_b                   14.4164(6)
_cell_length_c                   15.6865(7)
_cell_measurement_reflns_used    1543
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      19.90
_cell_measurement_theta_min      2.31
_cell_volume                     5489.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      150(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART ApexCCD area detector'
_diffrn_measurement_method       '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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17879
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.9186
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0677
_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)+(0.1055P)²+8.6744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.2136
_reflns_number_gt                2725
_reflns_number_total             4842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049822osi20040602_111032.cif
_cod_data_source_block           ic9751
_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      'C 2/c'
_cod_database_code               4505027
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.50078(13) 0.47716(11) 0.5020(2) 0.0596(6) Uani 0.50 1 d P . .
N1 N 0.45651(17) 0.5284(4) 0.5934(3) 0.0572(13) Uani 1 1 d . . .
N2 N 0.0247(4) 0.8033(6) 0.5723(6) 0.117(3) Uani 1 1 d . . .
C1 C 0.4344(2) 0.4595(4) 0.6276(4) 0.0582(15) Uani 1 1 d . . .
H1A H 0.4368 0.3979 0.6076 0.070 Uiso 1 1 calc R . .
C2 C 0.4083(2) 0.4737(4) 0.6900(4) 0.0553(15) Uani 1 1 d . . .
H2A H 0.3928 0.4226 0.7115 0.066 Uiso 1 1 calc R . .
C3 C 0.40435(19) 0.5629(4) 0.7224(3) 0.0435(12) Uani 1 1 d . . .
C4 C 0.4267(2) 0.6330(4) 0.6849(3) 0.0520(14) Uani 1 1 d . . .
H4A H 0.4247 0.6955 0.7028 0.062 Uiso 1 1 calc R . .
C5 C 0.4513(2) 0.6130(5) 0.6226(4) 0.0593(16) Uani 1 1 d . . .
H5A H 0.4658 0.6633 0.5983 0.071 Uiso 1 1 calc R . .
C6 C 0.37847(19) 0.5809(3) 0.7923(3) 0.0404(12) Uani 1 1 d . . .
C7 C 0.3996(2) 0.6505(4) 0.8559(3) 0.0485(13) Uani 1 1 d . . .
H7A H 0.4310 0.6844 0.8543 0.058 Uiso 1 1 calc R . .
C8 C 0.3762(2) 0.6716(4) 0.9212(3) 0.0512(14) Uani 1 1 d . . .
H8A H 0.3905 0.7207 0.9627 0.061 Uiso 1 1 calc R . .
C9 C 0.3317(2) 0.6201(3) 0.9253(3) 0.0421(12) Uani 1 1 d . . .
C10 C 0.3102(2) 0.5496(3) 0.8622(3) 0.0394(11) Uani 1 1 d . . .
C11 C 0.3329(2) 0.5293(3) 0.7962(3) 0.0402(12) Uani 1 1 d . . .
H11A H 0.3179 0.4811 0.7538 0.048 Uiso 1 1 calc R . .
C12 C 0.2997(2) 0.6227(4) 0.9882(3) 0.0464(13) Uani 1 1 d . . .
C13 C 0.3053(3) 0.6814(4) 1.0626(3) 0.0606(16) Uani 1 1 d . . .
H13A H 0.3327 0.7284 1.0795 0.073 Uiso 1 1 calc R . .
C14 C 0.2691(3) 0.6672(5) 1.1095(4) 0.0694(19) Uani 1 1 d . . .
H14A H 0.2717 0.7053 1.1602 0.083 Uiso 1 1 calc R . .
C15 C 0.2295(3) 0.5998(5) 1.0851(4) 0.0699(19) Uani 1 1 d . . .
H15A H 0.2054 0.5922 1.1194 0.084 Uiso 1 1 calc R . .
C16 C 0.2235(3) 0.5422(4) 1.0116(3) 0.0546(14) Uani 1 1 d . . .
H16A H 0.1958 0.4957 0.9944 0.065 Uiso 1 1 calc R . .
C17 C 0.2603(2) 0.5560(4) 0.9641(3) 0.0448(13) Uani 1 1 d . . .
C18 C 0.2620(2) 0.5015(3) 0.8810(3) 0.0406(11) Uani 1 1 d . . .
C19 C 0.2703(2) 0.3978(4) 0.8964(3) 0.0447(12) Uani 1 1 d . . .
C20 C 0.3125(3) 0.3514(4) 0.9595(4) 0.0714(19) Uani 1 1 d . . .
H20A H 0.3414 0.3851 1.0017 0.086 Uiso 1 1 calc R . .
C21 C 0.3125(4) 0.2560(5) 0.9609(5) 0.098(3) Uani 1 1 d . . .
H21A H 0.3415 0.2236 1.0041 0.118 Uiso 1 1 calc R . .
C22 C 0.2700(3) 0.2069(5) 0.8993(5) 0.089(2) Uani 1 1 d . . .
H22A H 0.2709 0.1410 0.9004 0.107 Uiso 1 1 calc R . .
C23 C 0.2264(3) 0.2520(4) 0.8362(4) 0.0612(16) Uani 1 1 d . . .
H23A H 0.1974 0.2181 0.7947 0.073 Uiso 1 1 calc R . .
C24 C 0.2267(2) 0.3487(3) 0.8357(3) 0.0428(12) Uani 1 1 d . . .
C25 C 0.1871(2) 0.4151(4) 0.7812(3) 0.0420(12) Uani 1 1 d . . .
C26 C 0.2067(2) 0.5046(3) 0.8039(3) 0.0395(11) Uani 1 1 d . . .
C27 C 0.1766(2) 0.5810(4) 0.7637(3) 0.0460(13) Uani 1 1 d . . .
H27A H 0.1909 0.6415 0.7803 0.055 Uiso 1 1 calc R . .
C28 C 0.1246(2) 0.5693(4) 0.6980(4) 0.0528(14) Uani 1 1 d . A .
C29 C 0.1053(2) 0.4789(4) 0.6758(4) 0.0567(15) Uani 1 1 d . . .
H29A H 0.0702 0.4699 0.6316 0.068 Uiso 1 1 calc R . .
C30 C 0.1356(2) 0.4027(4) 0.7157(3) 0.0503(13) Uani 1 1 d . . .
H30A H 0.1216 0.3420 0.6989 0.060 Uiso 1 1 calc R . .
C31 C 0.0903(3) 0.6505(6) 0.6563(5) 0.0698(18) Uani 1 1 d . . .
C32 C 0.1167(6) 0.7429(9) 0.6547(8) 0.055(3) Uani 0.50 1 d P A 1
H32A H 0.1555 0.7492 0.6800 0.066 Uiso 0.50 1 calc PR A 1
C33 C 0.0852(7) 0.8180(12) 0.6170(10) 0.063(4) Uani 0.50 1 d P A 1
H33A H 0.1011 0.8777 0.6192 0.075 Uiso 0.50 1 calc PR A 1
C34 C 0.0062(6) 0.7348(12) 0.6019(11) 0.086(4) Uani 0.50 1 d P A 1
H34A H -0.0314 0.7361 0.5980 0.103 Uiso 0.50 1 calc PR A 1
C35 C 0.0373(5) 0.6556(10) 0.6407(9) 0.074(4) Uani 0.50 1 d P A 1
H35A H 0.0190 0.6041 0.6559 0.088 Uiso 0.50 1 calc PR A 1
C35' C 0.0885(9) 0.7260(16) 0.6846(12) 0.103(7) Uani 0.50 1 d P A 2
H35B H 0.1107 0.7390 0.7450 0.124 Uiso 0.50 1 calc PR A 2
C32' C 0.0514(5) 0.6357(9) 0.5572(9) 0.073(4) Uani 0.50 1 d P A 2
H32B H 0.0493 0.5786 0.5259 0.088 Uiso 0.50 1 calc PR A 2
C33' C 0.0205(6) 0.7119(10) 0.5189(9) 0.076(4) Uani 0.50 1 d P A 2
H33B H -0.0039 0.7084 0.4584 0.091 Uiso 0.50 1 calc PR A 2
C34' C 0.0549(9) 0.7991(15) 0.6328(18) 0.109(8) Uani 0.50 1 d P A 2
H34B H 0.0630 0.8574 0.6624 0.130 Uiso 0.50 1 calc PR A 2
B1 B 0.0198(6) 0.3675(13) 0.792(2) 0.117(10) Uani 0.50 1 d P . .
F1 F -0.0183(2) 0.3253(3) 0.8051(5) 0.142(2) Uani 1 1 d . . .
F2 F 0.0734(4) 0.3470(6) 0.8581(7) 0.110(3) Uani 0.50 1 d P . .
F3 F -0.009(3) 0.4598(7) 0.732(7) 0.38(3) Uani 0.50 1 d P . .
O1 O -0.0884(7) 0.6302(11) 0.5976(11) 0.155(5) Uiso 0.50 1 d P . .
H1B H -0.0657 0.6525 0.6448 0.232 Uiso 1 1 calc R . .
C36 C -0.0801(14) 0.527(2) 0.596(2) 0.208(13) Uiso 0.50 1 d P . .
H36A H -0.0454 0.5101 0.6425 0.311 Uiso 0.50 1 calc PR . .
H36B H -0.0789 0.5086 0.5366 0.311 Uiso 0.50 1 calc PR . .
H36C H -0.1107 0.4953 0.6079 0.311 Uiso 0.50 1 calc PR . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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
Ag Ag N1 90.1(6) 5_666 5_666
Ag Ag N1 72.7(5) 5_666 .
N1 Ag N1 162.75(9) 5_666 .
C5 N1 C1 116.1(5) . .
C5 N1 Ag 114.3(4) . 5_666
C1 N1 Ag 129.6(5) . 5_666
C5 N1 Ag 131.1(4) . .
C1 N1 Ag 112.7(4) . .
Ag N1 Ag 17.25(8) 5_666 .
C34' N2 C34 82.7(18) . .
C34' N2 C33 37.7(18) . .
C34 N2 C33 113.7(11) . .
C34' N2 C33' 110.6(14) . .
C34 N2 C33' 63.9(10) . .
C33 N2 C33' 104.5(9) . .
N1 C1 C2 123.0(6) . .
C1 C2 C3 120.5(5) . .
C4 C3 C2 115.2(5) . .
C4 C3 C6 122.5(5) . .
C2 C3 C6 122.3(5) . .
C5 C4 C3 120.6(6) . .
N1 C5 C4 124.5(6) . .
C7 C6 C11 119.0(5) . .
C7 C6 C3 119.5(5) . .
C11 C6 C3 121.5(4) . .
C8 C7 C6 121.8(5) . .
C7 C8 C9 119.1(5) . .
C8 C9 C10 119.7(5) . .
C8 C9 C12 131.9(5) . .
C10 C9 C12 108.4(4) . .
C11 C10 C9 121.4(5) . .
C11 C10 C18 128.2(4) . .
C9 C10 C18 110.3(4) . .
C10 C11 C6 119.0(4) . .
C17 C12 C13 121.2(5) . .
C17 C12 C9 109.0(4) . .
C13 C12 C9 129.8(5) . .
C14 C13 C12 116.8(6) . .
C15 C14 C13 121.8(6) . .
C14 C15 C16 121.8(6) . .
C15 C16 C17 116.6(6) . .
C12 C17 C16 121.8(5) . .
C12 C17 C18 111.8(4) . .
C16 C17 C18 126.4(5) . .
C19 C18 C10 113.4(4) . .
C19 C18 C26 101.5(4) . .
C10 C18 C26 115.7(4) . .
C19 C18 C17 114.3(4) . .
C10 C18 C17 100.6(4) . .
C26 C18 C17 112.0(4) . .
C20 C19 C24 120.6(5) . .
C20 C19 C18 128.9(5) . .
C24 C19 C18 110.6(4) . .
C21 C20 C19 119.4(6) . .
C20 C21 C22 120.2(6) . .
C23 C22 C21 121.5(6) . .
C22 C23 C24 117.9(6) . .
C23 C24 C19 120.4(5) . .
C23 C24 C25 131.1(5) . .
C19 C24 C25 108.5(4) . .
C26 C25 C30 119.0(5) . .
C26 C25 C24 109.6(4) . .
C30 C25 C24 131.4(5) . .
C27 C26 C25 121.6(5) . .
C27 C26 C18 128.4(5) . .
C25 C26 C18 109.8(4) . .
C26 C27 C28 119.8(5) . .
C29 C28 C27 118.0(5) . .
C29 C28 C31 121.1(5) . .
C27 C28 C31 120.9(6) . .
C30 C29 C28 122.1(5) . .
C29 C30 C25 119.5(5) . .
C35' C31 C35 81.5(13) . .
C35' C31 C28 130.7(11) . .
C35 C31 C28 124.0(8) . .
C35' C31 C32 42.4(11) . .
C35 C31 C32 113.4(10) . .
C28 C31 C32 120.2(7) . .
C35' C31 C32' 114.1(11) . .
C35 C31 C32' 62.2(8) . .
C28 C31 C32' 115.2(8) . .
C32 C31 C32' 104.5(7) . .
C33 C32 C31 120.3(13) . .
C32 C33 N2 118.0(14) . .
N2 C34 C35 124.7(14) . .
C31 C35 C34 122.3(14) . .
C31 C35' C34' 123.7(17) . .
C33' C32' C31 114.6(12) . .
C32' C33' N2 121.2(11) . .
N2 C34' C35' 135(2) . .
F1 B1 B1 77.4(11) . 2_556
F1 B1 F3 115(3) . 2_556
B1 B1 F3 74(4) 2_556 2_556
F1 B1 F2 114(2) . .
B1 B1 F2 155(2) 2_556 .
F3 B1 F2 116(4) 2_556 .
F1 B1 F1 101.2(19) . 2_556
B1 B1 F1 46.9(15) 2_556 2_556
F3 B1 F1 99(4) 2_556 2_556
F2 B1 F1 108.2(11) . 2_556
F1 B1 F3 105(2) . .
B1 B1 F3 53(3) 2_556 .
F3 B1 F3 21(7) 2_556 .
F2 B1 F3 135(3) . .
F1 B1 F3 84(3) 2_556 .
B1 F1 B1 56(2) . 2_556
F3 F3 B1 106(4) 2_556 2_556
F3 F3 B1 53(3) 2_556 .
B1 F3 B1 53(3) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag Ag 0.661(3) 5_666
Ag N1 2.129(6) 5_666
Ag N1 2.230(6) .
N1 C5 1.326(7) .
N1 C1 1.341(8) .
N1 Ag 2.129(6) 5_666
N2 C34' 1.01(2) .
N2 C34 1.249(16) .
N2 C33 1.495(18) .
N2 C33' 1.547(16) .
C1 C2 1.373(8) .
C2 C3 1.398(7) .
C3 C4 1.385(7) .
C3 C6 1.481(7) .
C4 C5 1.358(8) .
C6 C7 1.392(7) .
C6 C11 1.407(7) .
C7 C8 1.382(7) .
C8 C9 1.384(7) .
C9 C10 1.400(7) .
C9 C12 1.477(7) .
C10 C11 1.376(7) .
C10 C18 1.532(7) .
C12 C17 1.359(8) .
C12 C13 1.409(7) .
C13 C14 1.379(9) .
C14 C15 1.368(10) .
C15 C16 1.388(8) .
C16 C17 1.398(7) .
C17 C18 1.535(7) .
C18 C19 1.518(7) .
C18 C26 1.534(7) .
C19 C20 1.378(7) .
C19 C24 1.399(7) .
C20 C21 1.376(8) .
C21 C22 1.389(10) .
C22 C23 1.389(9) .
C23 C24 1.394(7) .
C24 C25 1.453(7) .
C25 C26 1.389(7) .
C25 C30 1.394(7) .
C26 C27 1.374(7) .
C27 C28 1.404(7) .
C28 C29 1.396(8) .
C28 C31 1.482(8) .
C29 C30 1.373(8) .
C31 C35' 1.182(19) .
C31 C35 1.304(14) .
C31 C32 1.499(17) .
C31 C32' 1.561(15) .
C32 C33 1.36(2) .
C34 C35 1.412(19) .
C35' C34' 1.43(3) .
C32' C33' 1.372(17) .
B1 F1 1.223(16) .
B1 B1 1.38(6) 2_556
B1 F3 1.39(3) 2_556
B1 F2 1.45(2) .
B1 F1 1.63(3) 2_556
B1 F3 1.66(7) .
F1 B1 1.63(3) 2_556
F3 F3 0.6(2) 2_556
F3 B1 1.39(3) 2_556
O1 C36 1.50(3) .
