#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:08:02 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179558 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/27/4502743.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_4502743
loop_
_publ_author_name
'Wang, Suna'
'Yun, Ruirui'
'Peng, Yanqiang'
'Zhang, Qingfu'
'Lu, Jing'
'Dou, Jianmin'
'Bai, Junfeng'
'Li, Dacheng'
'Wang, Daqi'
_publ_section_title
;
 A Series of Four-Connected Entangled Metal--Organic Frameworks Assembled
 from Pamoic Acid and Pyridine-Containing Ligands: Interpenetrating,
 Self-Penetrating, and Supramolecular Isomerism
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              79
_journal_paper_doi               10.1021/cg2008057
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C140 H122 Cd4 N8 O33'
_chemical_formula_weight         2894.06
_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                 107.745(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.102(2)
_cell_length_b                   13.6985(12)
_cell_length_c                   20.929(2)
_cell_measurement_reflns_used    1842
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.45
_cell_volume                     6854.2(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.1520
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16249
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1841
_refine_ls_R_factor_gt           0.0911
_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)+(0.0933P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2384
_reflns_number_gt                2569
_reflns_number_total             5982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2008057_si_005.cif
_cod_data_source_block           090723f
_cod_original_cell_volume        6854.4(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4502743
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 0.0000 0.70690(8) 0.7500 0.0645(4) Uani 1 2 d S
Cd2 Cd 0.51025(5) 0.49963(9) 0.53494(7) 0.0649(5) Uani 0.50 1 d P
N1 N 0.0712(3) 0.7139(6) 0.8504(4) 0.065(2) Uani 1 1 d .
N2 N 0.5116(4) 0.6652(6) 0.5021(6) 0.088(3) Uani 1 1 d .
O1 O 0.0448(3) 0.5748(5) 0.7158(3) 0.085(2) Uani 1 1 d .
O2 O 0.0820(3) 0.7174(6) 0.7021(3) 0.084(2) Uani 1 1 d .
O3 O 0.1638(2) 0.7241(5) 0.6562(3) 0.0790(19) Uani 1 1 d .
H3 H 0.1348 0.7418 0.6631 0.118 Uiso 1 1 calc R
O4 O 0.4016(3) 0.5179(5) 0.4569(5) 0.093(2) Uani 1 1 d .
O5 O 0.4327(3) 0.5319(5) 0.5671(5) 0.093(2) Uani 1 1 d .
O6 O 0.3649(3) 0.5807(5) 0.6299(4) 0.090(2) Uani 1 1 d .
H6 H 0.3939 0.5648 0.6225 0.135 Uiso 1 1 calc R
O7 O 0.0000 0.8808(8) 0.7500 0.131(5) Uani 1 2 d S
H7 H 0.0147 0.9170 0.7270 0.157 Uiso 1 1 d R
O8 O 0.5446(8) 0.4858(14) 0.6761(11) 0.178(10) Uani 0.50 1 d P
H8D H 0.5235 0.5313 0.6550 0.213 Uiso 0.50 1 d PR
H8C H 0.5780 0.5060 0.6846 0.213 Uiso 0.50 1 d PR
O9 O 1.0000 0.615(2) 0.2500 0.193(14) Uani 0.50 2 d SP
H9 H 0.9796 0.5784 0.2655 0.232 Uiso 0.50 1 d PR
O10 O 1.0000 0.9069(19) 0.2500 0.351(17) Uani 1 2 d S
H10 H 0.9757 0.9437 0.2238 0.421 Uiso 1 1 d R
O11 O 0.6535(9) 0.5450(16) 0.6779(11) 0.180(9) Uani 0.50 1 d P
H11A H 0.6349 0.5785 0.6443 0.217 Uiso 0.50 1 d PR
H11B H 0.6532 0.4888 0.6606 0.217 Uiso 0.50 1 d PR
C1 C 0.0819(4) 0.6246(10) 0.7025(5) 0.073(3) Uani 1 1 d .
C2 C 0.2168(4) 0.5798(8) 0.6565(5) 0.068(3) Uani 1 1 d .
C3 C 0.1704(4) 0.6266(8) 0.6666(4) 0.065(3) Uani 1 1 d .
C4 C 0.1310(4) 0.5739(8) 0.6876(4) 0.065(3) Uani 1 1 d .
C5 C 0.1373(4) 0.4781(9) 0.6980(5) 0.074(3) Uani 1 1 d .
H5 H 0.1104 0.4438 0.7110 0.089 Uiso 1 1 calc R
C6 C 0.1835(4) 0.4274(8) 0.6901(5) 0.069(3) Uani 1 1 d .
C7 C 0.2241(4) 0.4812(8) 0.6709(5) 0.068(3) Uani 1 1 d .
C8 C 0.2742(4) 0.4288(8) 0.6697(5) 0.074(3) Uani 1 1 d .
H8 H 0.3023 0.4620 0.6584 0.089 Uiso 1 1 calc R
C9 C 0.2806(5) 0.3318(9) 0.6848(5) 0.082(3) Uani 1 1 d .
H9A H 0.3136 0.3002 0.6855 0.098 Uiso 1 1 calc R
C10 C 0.2369(5) 0.2784(9) 0.6994(5) 0.090(3) Uani 1 1 d .
H10A H 0.2406 0.2116 0.7074 0.108 Uiso 1 1 calc R
C11 C 0.1905(5) 0.3244(9) 0.7018(5) 0.082(3) Uani 1 1 d .
H11 H 0.1622 0.2888 0.7112 0.098 Uiso 1 1 calc R
C12 C 0.2594(4) 0.6408(7) 0.6356(5) 0.069(3) Uani 1 1 d .
H12A H 0.2948 0.6372 0.6711 0.083 Uiso 1 1 calc R
H12B H 0.2472 0.7084 0.6323 0.083 Uiso 1 1 calc R
C13 C 0.2942(4) 0.5699(7) 0.4502(6) 0.078(3) Uani 1 1 d .
H13 H 0.3020 0.5536 0.4109 0.093 Uiso 1 1 calc R
C14 C 0.3351(4) 0.5648(7) 0.5090(6) 0.071(3) Uani 1 1 d .
C15 C 0.3224(4) 0.5869(7) 0.5703(5) 0.073(3) Uani 1 1 d .
C16 C 0.2697(4) 0.6127(7) 0.5696(5) 0.064(2) Uani 1 1 d .
C17 C 0.2282(4) 0.6233(7) 0.5085(5) 0.065(2) Uani 1 1 d .
C18 C 0.2395(4) 0.5997(7) 0.4469(5) 0.069(3) Uani 1 1 d .
C19 C 0.1984(5) 0.6090(7) 0.3868(6) 0.081(3) Uani 1 1 d .
H19 H 0.2069 0.5953 0.3475 0.097 Uiso 1 1 calc R
C20 C 0.1461(5) 0.6374(8) 0.3824(6) 0.089(3) Uani 1 1 d .
H20 H 0.1182 0.6376 0.3412 0.107 Uiso 1 1 calc R
C21 C 0.1345(4) 0.6665(8) 0.4408(6) 0.082(3) Uani 1 1 d .
H21 H 0.0994 0.6919 0.4375 0.098 Uiso 1 1 calc R
C22 C 0.1731(4) 0.6587(7) 0.5024(5) 0.073(3) Uani 1 1 d .
H22 H 0.1637 0.6763 0.5406 0.088 Uiso 1 1 calc R
C23 C 0.3950(5) 0.5339(8) 0.5108(8) 0.076(3) Uani 1 1 d .
C24 C 0.1009(4) 0.6329(8) 0.8742(5) 0.078(3) Uani 1 1 d .
H24 H 0.0870 0.5730 0.8555 0.093 Uiso 1 1 calc R
C25 C 0.1524(4) 0.6346(8) 0.9265(5) 0.079(3) Uani 1 1 d .
H25 H 0.1722 0.5770 0.9403 0.095 Uiso 1 1 calc R
C26 C 0.1728(4) 0.7198(8) 0.9560(5) 0.069(3) Uani 1 1 d .
C27 C 0.1418(4) 0.8038(8) 0.9339(5) 0.077(3) Uani 1 1 d .
H27 H 0.1542 0.8638 0.9537 0.092 Uiso 1 1 calc R
C28 C 0.0916(4) 0.7972(8) 0.8816(5) 0.073(3) Uani 1 1 d .
H28 H 0.0711 0.8542 0.8676 0.088 Uiso 1 1 calc R
C29 C 0.2277(4) 0.7237(8) 1.0104(5) 0.088(3) Uani 1 1 d .
H29A H 0.2402 0.6577 1.0236 0.106 Uiso 1 1 calc R
H29B H 0.2225 0.7563 1.0492 0.106 Uiso 1 1 calc R
C30 C 0.4698(5) 0.7169(8) 0.4653(6) 0.089(3) Uani 1 1 d .
H30 H 0.4381 0.6851 0.4386 0.107 Uiso 1 1 calc R
C31 C 0.4716(5) 0.8172(7) 0.4651(6) 0.090(3) Uani 1 1 d .
H31 H 0.4416 0.8530 0.4382 0.109 Uiso 1 1 calc R
C32 C 0.5177(5) 0.8631(7) 0.5046(6) 0.080(3) Uani 1 1 d .
C33 C 0.5613(5) 0.8087(8) 0.5403(6) 0.091(4) Uani 1 1 d .
H33 H 0.5939 0.8386 0.5664 0.110 Uiso 1 1 calc R
C34 C 0.5571(5) 0.7081(9) 0.5378(7) 0.099(4) Uani 1 1 d .
H34 H 0.5874 0.6705 0.5620 0.119 Uiso 1 1 calc R
C35 C 0.5239(5) 0.9726(8) 0.5058(7) 0.114(5) Uani 1 1 d .
H35A H 0.5491 0.9910 0.5493 0.137 Uiso 1 1 calc R
H35B H 0.5419 0.9904 0.4725 0.137 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
N1 Cd1 N1 175.2(4) 2_556 .
N1 Cd1 O1 93.7(3) 2_556 .
N1 Cd1 O1 90.0(3) . .
N1 Cd1 O1 90.0(3) 2_556 2_556
N1 Cd1 O1 93.7(3) . 2_556
O1 Cd1 O1 79.5(4) . 2_556
N1 Cd1 O7 87.6(2) 2_556 .
N1 Cd1 O7 87.6(2) . .
O1 Cd1 O7 140.26(18) . .
O1 Cd1 O7 140.26(18) 2_556 .
N1 Cd1 O2 97.7(2) 2_556 .
N1 Cd1 O2 82.0(2) . .
O1 Cd1 O2 53.7(2) . .
O1 Cd1 O2 132.8(3) 2_556 .
O7 Cd1 O2 86.76(19) . .
N1 Cd1 O2 82.0(2) 2_556 2_556
N1 Cd1 O2 97.7(2) . 2_556
O1 Cd1 O2 132.8(3) . 2_556
O1 Cd1 O2 53.7(2) 2_556 2_556
O7 Cd1 O2 86.76(18) . 2_556
O2 Cd1 O2 173.5(4) . 2_556
Cd2 Cd2 O4 97.1(3) 5_666 5_666
Cd2 Cd2 O5 103.4(3) 5_666 .
O4 Cd2 O5 158.8(3) 5_666 .
Cd2 Cd2 N2 73.9(3) 5_666 .
O4 Cd2 N2 91.4(3) 5_666 .
O5 Cd2 N2 89.4(3) . .
Cd2 Cd2 N2 72.1(3) 5_666 5_666
O4 Cd2 N2 92.8(3) 5_666 5_666
O5 Cd2 N2 98.4(3) . 5_666
N2 Cd2 N2 146.00(13) . 5_666
Cd2 Cd2 O4 52.4(2) 5_666 .
O4 Cd2 O4 149.55(13) 5_666 .
O5 Cd2 O4 51.3(3) . .
N2 Cd2 O4 80.7(3) . .
N2 Cd2 O4 78.7(3) 5_666 .
Cd2 Cd2 O8 175.0(4) 5_666 .
O4 Cd2 O8 86.1(5) 5_666 .
O5 Cd2 O8 73.8(5) . .
N2 Cd2 O8 109.9(5) . .
N2 Cd2 O8 104.0(5) 5_666 .
O4 Cd2 O8 124.3(5) . .
C28 N1 C24 116.0(8) . .
C28 N1 Cd1 123.6(7) . .
C24 N1 Cd1 119.4(6) . .
C34 N2 C30 120.2(10) . .
C34 N2 Cd2 110.7(8) . .
C30 N2 Cd2 127.6(8) . .
C34 N2 Cd2 133.3(8) . 5_666
C30 N2 Cd2 104.9(8) . 5_666
C1 O1 Cd1 96.0(7) . .
C1 O2 Cd1 86.4(6) . .
C23 O4 Cd2 111.8(8) . 5_666
C23 O4 Cd2 81.6(7) . .
C23 O5 Cd2 101.0(7) . .
O1 C1 O2 123.3(10) . .
O1 C1 C4 119.9(11) . .
O2 C1 C4 116.7(10) . .
C7 C2 C3 118.4(9) . .
C7 C2 C12 122.7(9) . .
C3 C2 C12 118.7(10) . .
O3 C3 C4 119.7(9) . .
O3 C3 C2 119.6(9) . .
C4 C3 C2 120.7(10) . .
C5 C4 C3 120.0(9) . .
C5 C4 C1 118.5(10) . .
C3 C4 C1 121.4(10) . .
C4 C5 C6 122.0(10) . .
C5 C6 C7 117.9(10) . .
C5 C6 C11 122.0(10) . .
C7 C6 C11 120.1(10) . .
C2 C7 C6 120.8(9) . .
C2 C7 C8 122.4(10) . .
C6 C7 C8 116.7(9) . .
C9 C8 C7 121.3(10) . .
C8 C9 C10 120.2(11) . .
C11 C10 C9 120.1(11) . .
C10 C11 C6 121.3(11) . .
C2 C12 C16 116.6(8) . .
C14 C13 C18 121.4(10) . .
C13 C14 C15 119.1(9) . .
C13 C14 C23 120.1(11) . .
C15 C14 C23 120.7(10) . .
C16 C15 O6 120.6(10) . .
C16 C15 C14 121.3(9) . .
O6 C15 C14 118.1(9) . .
C15 C16 C17 119.4(9) . .
C15 C16 C12 119.0(9) . .
C17 C16 C12 121.2(8) . .
C16 C17 C22 123.4(9) . .
C16 C17 C18 120.2(9) . .
C22 C17 C18 116.4(9) . .
C19 C18 C13 121.4(10) . .
C19 C18 C17 120.2(9) . .
C13 C18 C17 118.3(9) . .
C20 C19 C18 122.4(11) . .
C19 C20 C21 118.8(11) . .
C22 C21 C20 121.9(10) . .
C21 C22 C17 120.0(10) . .
O4 C23 O5 126.1(11) . .
O4 C23 C14 115.7(12) . .
O5 C23 C14 118.2(11) . .
N1 C24 C25 123.0(9) . .
C26 C25 C24 119.9(9) . .
C25 C26 C27 118.0(8) . .
C25 C26 C29 120.9(9) . .
C27 C26 C29 121.2(9) . .
C26 C27 C28 119.3(9) . .
N1 C28 C27 123.8(9) . .
C26 C29 C29 113.0(11) . 7_567
N2 C30 C31 121.6(11) . .
C32 C31 C30 118.9(11) . .
C33 C32 C31 118.8(10) . .
C33 C32 C35 118.6(10) . .
C31 C32 C35 122.4(10) . .
C32 C33 C34 119.5(10) . .
N2 C34 C33 121.0(11) . .
C35 C35 C32 117.5(14) 5_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.309(7) 2_556
Cd1 N1 2.309(7) .
Cd1 O1 2.354(7) .
Cd1 O1 2.354(7) 2_556
Cd1 O7 2.382(11) .
Cd1 O2 2.553(7) .
Cd1 O2 2.553(6) 2_556
Cd2 Cd2 1.395(3) 5_666
Cd2 O4 2.181(7) 5_666
Cd2 O5 2.290(7) .
Cd2 N2 2.374(9) .
Cd2 N2 2.396(9) 5_666
Cd2 O4 2.731(8) .
Cd2 O8 2.82(2) .
N1 C28 1.336(11) .
N1 C24 1.345(11) .
N2 C34 1.300(13) .
N2 C30 1.304(13) .
N2 Cd2 2.396(9) 5_666
O1 C1 1.253(12) .
O2 C1 1.271(12) .
O3 C3 1.355(11) .
O4 C23 1.210(12) .
O4 Cd2 2.181(7) 5_666
O5 C23 1.267(13) .
O6 C15 1.375(11) .
C1 C4 1.528(13) .
C2 C7 1.384(12) .
C2 C3 1.401(12) .
C2 C12 1.523(13) .
C3 C4 1.398(13) .
C4 C5 1.332(13) .
C5 C6 1.403(13) .
C6 C7 1.412(13) .
C6 C11 1.434(13) .
C7 C8 1.456(12) .
C8 C9 1.364(13) .
C9 C10 1.429(14) .
C10 C11 1.338(14) .
C12 C16 1.530(12) .
C13 C14 1.343(12) .
C13 C18 1.414(13) .
C14 C15 1.446(13) .
C14 C23 1.550(14) .
C15 C16 1.364(12) .
C16 C17 1.388(12) .
C17 C22 1.434(12) .
C17 C18 1.439(13) .
C18 C19 1.369(12) .
C19 C20 1.344(13) .
C20 C21 1.399(14) .
C21 C22 1.360(12) .
C24 C25 1.417(12) .
C25 C26 1.347(12) .
C26 C27 1.388(12) .
C26 C29 1.497(12) .
C27 C28 1.398(12) .
C29 C29 1.50(2) 7_567
C30 C31 1.375(13) .
C31 C32 1.355(14) .
C32 C33 1.346(13) .
C32 C35 1.508(14) .
C33 C34 1.381(13) .
C35 C35 1.37(2) 5_676
