#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:31:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179635 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/99/4509900.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_4509900
loop_
_publ_author_name
'Zhang, Chuanlei'
'Zhang, Mingdao'
'Qin, Ling'
'Zheng, Hegen'
_publ_section_title
;
 Crystal Structures and Spectroscopic Properties of Metal--Organic
 Frameworks Based on Rigid Ligands with Flexible Functional Groups
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              491
_journal_paper_doi               10.1021/cg401149h
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C32 H24 Cd N4 O10'
_chemical_formula_weight         736.95
_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                108.2510(10)
_cell_angle_beta                 94.8050(10)
_cell_angle_gamma                98.4340(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3036(3)
_cell_length_b                   10.4501(4)
_cell_length_c                   11.5545(4)
_cell_measurement_reflns_used    3967
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.30
_cell_volume                     820.52(5)
_computing_cell_refinement       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5176
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.8448
_exptl_absorpt_correction_T_min  0.8006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3327
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0530P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                3269
_reflns_number_total             3327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401149h_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509900
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.0000 0.02295(11) Uani 1 2 d S . .
O1 O 0.7144(3) 0.4351(3) 0.1259(2) 0.0392(5) Uani 1 1 d . . .
H1A H 0.662(6) 0.350(4) 0.093(3) 0.047 Uiso 1 1 d . . .
H1B H 0.728(6) 0.474(4) 0.192(4) 0.047 Uiso 1 1 d . . .
O2 O 0.7216(3) 0.6838(2) 0.0127(2) 0.0359(5) Uani 1 1 d . . .
O3 O 0.5289(3) 0.7964(3) -0.0593(3) 0.0580(7) Uani 1 1 d . . .
O4 O 0.2660(4) 0.8793(3) 0.59024(19) 0.0515(7) Uani 1 1 d . . .
N1 N 0.3651(3) 0.6369(2) 0.15971(19) 0.0295(5) Uani 1 1 d . . .
C1 C 0.4643(4) 0.7395(3) 0.2542(3) 0.0411(7) Uani 1 1 d . . .
H1 H 0.5940 0.7524 0.2611 0.049 Uiso 1 1 calc R . .
C5 C 0.1807(4) 0.6212(3) 0.1520(2) 0.0352(6) Uani 1 1 d . . .
H5 H 0.1093 0.5486 0.0877 0.042 Uiso 1 1 calc R . .
C4 C 0.0887(4) 0.7072(3) 0.2345(2) 0.0344(6) Uani 1 1 d . . .
H4 H -0.0411 0.6938 0.2234 0.041 Uiso 1 1 calc R . .
C3 C 0.1904(4) 0.8127(3) 0.3331(2) 0.0296(6) Uani 1 1 d . . .
C2 C 0.3834(4) 0.8277(3) 0.3424(3) 0.0429(8) Uani 1 1 d . . .
H2 H 0.4582 0.8970 0.4078 0.052 Uiso 1 1 calc R . .
C6 C 0.0945(4) 0.9087(3) 0.4207(2) 0.0312(6) Uani 1 1 d . . .
C7 C -0.0410(4) 0.9673(3) 0.3748(2) 0.0355(6) Uani 1 1 d . . .
H7 H -0.0690 0.9451 0.2900 0.043 Uiso 1 1 calc R . .
C8 C 0.1359(4) 0.9422(3) 0.5489(3) 0.0339(6) Uani 1 1 d . . .
C9 C 0.2894(7) 0.8956(5) 0.7187(3) 0.0646(12) Uani 1 1 d . . .
H9A H 0.3435 0.9891 0.7653 0.097 Uiso 1 1 calc R . .
H9B H 0.3705 0.8364 0.7338 0.097 Uiso 1 1 calc R . .
H9C H 0.1700 0.8723 0.7431 0.097 Uiso 1 1 calc R . .
C10 C 0.6870(4) 0.7830(3) -0.0194(3) 0.0307(6) Uani 1 1 d . . .
C11 C 0.8503(4) 0.8959(3) -0.0087(2) 0.0268(5) Uani 1 1 d . . .
C12 C 0.8182(4) 1.0207(3) -0.0181(3) 0.0330(6) Uani 1 1 d . . .
H12 H 0.6963 1.0348 -0.0307 0.040 Uiso 1 1 calc R . .
C13 C 0.9665(4) 1.1233(3) -0.0089(3) 0.0319(6) Uani 1 1 d . . .
H13 H 0.9436 1.2065 -0.0145 0.038 Uiso 1 1 calc R . .
N2 N 0.7545(5) 0.6095(4) 0.5717(3) 0.0650(9) Uani 0.623(12) 1 d P A 1
O5 O 0.7445(8) 0.5725(7) 0.3734(3) 0.145(2) Uani 0.623(12) 1 d P A 1
C14 C 0.700(2) 0.7470(13) 0.6005(13) 0.127(5) Uani 0.623(12) 1 d PU A 1
C16 C 0.794(2) 0.5754(15) 0.6809(10) 0.115(4) Uani 0.623(12) 1 d PU A 1
C18 C 0.7597(15) 0.5209(19) 0.4669(8) 0.136(8) Uani 0.623(12) 1 d P A 1
N2' N 0.7545(5) 0.6095(4) 0.5717(3) 0.0650(9) Uani 0.377(12) 1 d P A 2
O5' O 0.7445(8) 0.5725(7) 0.3734(3) 0.145(2) Uani 0.377(12) 1 d P A 2
C14' C 0.758(2) 0.4491(18) 0.5336(19) 0.097(6) Uani 0.377(12) 1 d PU A 2
C16' C 0.762(3) 0.683(2) 0.6949(12) 0.109(6) Uani 0.377(12) 1 d PU A 2
C18' C 0.7504(15) 0.6558(11) 0.4776(8) 0.048(3) Uani 0.377(12) 1 d P A 2
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
O2 Cd1 O2 180.00(8) 2_665 .
O2 Cd1 N1 89.43(8) 2_665 .
O2 Cd1 N1 90.57(8) . .
O2 Cd1 N1 90.57(8) 2_665 2_665
O2 Cd1 N1 89.43(8) . 2_665
N1 Cd1 N1 180.00(9) . 2_665
O2 Cd1 O1 91.13(8) 2_665 .
O2 Cd1 O1 88.87(8) . .
N1 Cd1 O1 96.60(8) . .
N1 Cd1 O1 83.40(8) 2_665 .
O2 Cd1 O1 88.87(8) 2_665 2_665
O2 Cd1 O1 91.13(8) . 2_665
N1 Cd1 O1 83.40(8) . 2_665
N1 Cd1 O1 96.60(8) 2_665 2_665
O1 Cd1 O1 180.0 . 2_665
Cd1 O1 H1A 91(3) . .
Cd1 O1 H1B 116(3) . .
H1A O1 H1B 125(4) . .
C10 O2 Cd1 123.50(18) . .
C8 O4 C9 117.6(2) . .
C5 N1 C1 117.2(2) . .
C5 N1 Cd1 119.38(18) . .
C1 N1 Cd1 123.17(19) . .
N1 C1 C2 123.0(3) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
N1 C5 C4 123.4(3) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C3 C4 C5 119.7(3) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C3 C2 116.9(2) . .
C4 C3 C6 120.5(2) . .
C2 C3 C6 122.6(3) . .
C1 C2 C3 119.8(3) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C7 C6 C8 118.6(3) . .
C7 C6 C3 119.1(2) . .
C8 C6 C3 122.3(3) . .
C8 C7 C6 122.2(3) 2_576 .
C8 C7 H7 118.9 2_576 .
C6 C7 H7 118.9 . .
O4 C8 C7 124.0(3) . 2_576
O4 C8 C6 116.8(2) . .
C7 C8 C6 119.2(3) 2_576 .
O4 C9 H9A 109.5 . .
O4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O3 C10 O2 125.4(3) . .
O3 C10 C11 117.3(3) . .
O2 C10 C11 117.3(2) . .
C13 C11 C12 118.9(3) 2_775 .
C13 C11 C10 121.0(2) 2_775 .
C12 C11 C10 120.1(3) . .
C13 C12 C11 120.2(3) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C11 121.0(3) . 2_775
C12 C13 H13 119.5 . .
C11 C13 H13 119.5 2_775 .
C18 N2 C16 119.0(11) . .
C18 N2 C14 129.3(10) . .
C16 N2 C14 111.5(9) . .
N2 C18 O5 112.7(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.2806(19) 2_665
Cd1 O2 2.2806(19) .
Cd1 N1 2.342(2) .
Cd1 N1 2.342(2) 2_665
Cd1 O1 2.362(2) .
Cd1 O1 2.362(2) 2_665
O1 H1A 0.86(4) .
O1 H1B 0.74(4) .
O2 C10 1.256(3) .
O3 C10 1.251(4) .
O4 C8 1.366(4) .
O4 C9 1.433(4) .
N1 C5 1.325(4) .
N1 C1 1.332(4) .
C1 C2 1.382(4) .
C1 H1 0.9300 .
C5 C4 1.384(4) .
C5 H5 0.9300 .
C4 C3 1.378(4) .
C4 H4 0.9300 .
C3 C2 1.387(4) .
C3 C6 1.486(4) .
C2 H2 0.9300 .
C6 C7 1.389(4) .
C6 C8 1.407(4) .
C7 C8 1.387(4) 2_576
C7 H7 0.9300 .
C8 C7 1.387(4) 2_576
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.517(4) .
C11 C13 1.389(4) 2_775
C11 C12 1.393(4) .
C12 C13 1.380(4) .
C12 H12 0.9300 .
C13 C11 1.389(4) 2_775
C13 H13 0.9300 .
N2 C18 1.281(11) .
N2 C16 1.433(10) .
N2 C14 1.492(13) .
O5 C18 1.354(16) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Cd1 O2 C10 13(100) 2_665 .
N1 Cd1 O2 C10 -69.9(2) . .
N1 Cd1 O2 C10 110.1(2) 2_665 .
O1 Cd1 O2 C10 -166.5(2) . .
O1 Cd1 O2 C10 13.5(2) 2_665 .
O2 Cd1 N1 C5 -41.1(2) 2_665 .
O2 Cd1 N1 C5 138.9(2) . .
N1 Cd1 N1 C5 58(100) 2_665 .
O1 Cd1 N1 C5 -132.2(2) . .
O1 Cd1 N1 C5 47.8(2) 2_665 .
O2 Cd1 N1 C1 145.2(3) 2_665 .
O2 Cd1 N1 C1 -34.8(3) . .
N1 Cd1 N1 C1 -115(100) 2_665 .
O1 Cd1 N1 C1 54.2(3) . .
O1 Cd1 N1 C1 -125.8(3) 2_665 .
C5 N1 C1 C2 0.2(5) . .
Cd1 N1 C1 C2 174.0(3) . .
C1 N1 C5 C4 1.6(5) . .
Cd1 N1 C5 C4 -172.5(2) . .
N1 C5 C4 C3 -2.3(5) . .
C5 C4 C3 C2 1.1(5) . .
C5 C4 C3 C6 178.2(3) . .
N1 C1 C2 C3 -1.3(6) . .
C4 C3 C2 C1 0.6(5) . .
C6 C3 C2 C1 -176.5(3) . .
C4 C3 C6 C7 -48.7(4) . .
C2 C3 C6 C7 128.3(3) . .
C4 C3 C6 C8 131.2(3) . .
C2 C3 C6 C8 -51.8(5) . .
C8 C6 C7 C8 0.2(5) . 2_576
C3 C6 C7 C8 -179.9(3) . 2_576
C9 O4 C8 C7 7.5(5) . 2_576
C9 O4 C8 C6 -170.7(4) . .
C7 C6 C8 O4 178.1(3) . .
C3 C6 C8 O4 -1.7(5) . .
C7 C6 C8 C7 -0.2(5) . 2_576
C3 C6 C8 C7 179.9(3) . 2_576
Cd1 O2 C10 O3 1.7(4) . .
Cd1 O2 C10 C11 -178.35(16) . .
O3 C10 C11 C13 -166.0(3) . 2_775
O2 C10 C11 C13 14.1(4) . 2_775
O3 C10 C11 C12 13.2(4) . .
O2 C10 C11 C12 -166.8(3) . .
C13 C11 C12 C13 -0.6(5) 2_775 .
C10 C11 C12 C13 -179.8(2) . .
C11 C12 C13 C11 0.6(5) . 2_775
C16 N2 C18 O5 -171.7(8) . .
C14 N2 C18 O5 12.7(15) . .
