#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179554 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/23/4502373.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_4502373
loop_
_publ_author_name
'Wang, Yong-Tao'
'Tang, Gui-Mei'
'Wei, Yong-Qin'
'Qin, Ting-Xiao'
'Li, Tian-Duo'
'He, Chao'
'Ling, Ji-Bei'
'Long, Xi-Fa'
'Weng Ng, Seik'
_publ_section_title
;
 Two New Nonlinear Optical and Ferroelectric Three-Dimensional
 Metal−Organic Frameworks with an sqp-net
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              25
_journal_paper_doi               10.1021/cg901066v
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C44 H42 Cd2 Cl2 N16 O'
_chemical_formula_weight         1106.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           104
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2n'
_symmetry_space_group_name_H-M   'P 4 n c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.924(2)
_cell_length_b                   11.924(2)
_cell_length_c                   14.885(6)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.19
_cell_volume                     2116.4(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16824
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.7967
_exptl_absorpt_correction_T_min  0.7166
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0186
_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)+(0.0247P)²+0.4109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                2242
_reflns_number_total             2412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901066v_si_002.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2116.3(10)
_cod_original_sg_symbol_H-M      P4nc
_cod_database_code               4502373
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+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
Cd1 Cd 0.0000 0.0000 -0.493187(18) 0.02686(8) Uani 1 4 d S . .
Cd2 Cd -0.5000 -0.5000 -0.348820(14) 0.02429(8) Uani 1 4 d S . .
Cl1 Cl -0.5000 -0.5000 -0.52700(10) 0.0304(3) Uani 1 4 d S . .
Cl2 Cl -0.5000 -0.5000 -0.16934(18) 0.03455(18) Uani 1 4 d S . .
O1 O -0.0163(14) -0.010(6) -0.3248(4) 0.057(7) Uani 0.25 1 d P A -1
H1A H -0.0921 -0.0250 -0.3075 0.086 Uiso 0.25 1 d PR A -1
H1B H 0.0307 -0.0713 -0.3081 0.086 Uiso 0.25 1 d PR A -1
N1 N -0.03884(14) -0.18949(12) -0.48681(14) 0.0343(4) Uani 1 1 d . A .
N2 N -0.14551(11) -0.33953(12) -0.48132(12) 0.0270(3) Uani 1 1 d . A .
N3 N -0.30177(12) -0.54645(11) -0.34437(13) 0.0234(3) Uani 1 1 d . . .
N4 N -0.11455(12) -0.53119(13) -0.36602(12) 0.0284(3) Uani 1 1 d . . .
H4 H -0.0517 -0.5077 -0.3873 0.034 Uiso 1 1 calc R . .
C1 C 0.00155(14) -0.2671(2) -0.54642(17) 0.0358(5) Uani 1 1 d . . .
H1 H 0.0642 -0.2575 -0.5829 0.043 Uiso 1 1 calc R A .
C2 C -0.06370(16) -0.35996(16) -0.54413(15) 0.0344(4) Uani 1 1 d . A .
H2 H -0.0549 -0.4247 -0.5783 0.041 Uiso 1 1 calc R . .
C3 C -0.12728(16) -0.23582(15) -0.44909(15) 0.0321(4) Uani 1 1 d . . .
H3 H -0.1715 -0.2012 -0.4057 0.039 Uiso 1 1 calc R A .
C4 C -0.24073(14) -0.41192(16) -0.46033(14) 0.0316(4) Uani 1 1 d . . .
H4A H -0.2627 -0.4517 -0.5144 0.038 Uiso 1 1 calc R A .
H4B H -0.3035 -0.3654 -0.4421 0.038 Uiso 1 1 calc R . .
C5 C -0.21763(16) -0.49582(12) -0.38760(13) 0.0235(4) Uani 1 1 d . A .
C6 C -0.13107(14) -0.61385(15) -0.30210(14) 0.0271(3) Uani 1 1 d . . .
C7 C -0.05433(16) -0.68185(17) -0.25676(15) 0.0379(4) Uani 1 1 d . . .
H7 H 0.0225 -0.6740 -0.2654 0.046 Uiso 1 1 calc R . .
C8 C -0.09729(18) -0.76101(17) -0.19874(15) 0.0396(5) Uani 1 1 d . . .
H8 H -0.0486 -0.8080 -0.1677 0.048 Uiso 1 1 calc R . .
C9 C -0.21315(17) -0.77184(16) -0.18576(13) 0.0335(5) Uani 1 1 d . . .
H9 H -0.2392 -0.8267 -0.1466 0.040 Uiso 1 1 calc R . .
C10 C -0.28985(16) -0.70436(15) -0.22882(13) 0.0288(4) Uani 1 1 d . . .
H10 H -0.3665 -0.7119 -0.2188 0.035 Uiso 1 1 calc R . .
C11 C -0.24760(14) -0.62362(13) -0.28853(12) 0.0229(3) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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 175.28(11) 3 4
N1 Cd1 N1 89.903(5) 3 .
N1 Cd1 N1 89.903(5) 4 .
N1 Cd1 N1 89.903(5) 3 2
N1 Cd1 N1 89.903(5) 4 2
N1 Cd1 N1 175.28(11) . 2
N1 Cd1 O1 83.8(6) 3 2
N1 Cd1 O1 91.5(6) 4 2
N1 Cd1 O1 91.1(15) . 2
N1 Cd1 O1 84.2(15) 2 2
N1 Cd1 O1 84.2(15) 3 3
N1 Cd1 O1 91.1(15) 4 3
N1 Cd1 O1 83.8(6) . 3
N1 Cd1 O1 91.5(6) 2 3
O1 Cd1 O1 7.3(10) 2 3
N1 Cd1 O1 91.1(15) 3 4
N1 Cd1 O1 84.2(15) 4 4
N1 Cd1 O1 91.5(6) . 4
N1 Cd1 O1 83.8(6) 2 4
O1 Cd1 O1 7.3(10) 2 4
O1 Cd1 O1 10.3(14) 3 4
N1 Cd1 O1 91.5(6) 3 .
N1 Cd1 O1 83.8(6) 4 .
N1 Cd1 O1 84.2(15) . .
N1 Cd1 O1 91.1(15) 2 .
O1 Cd1 O1 10.3(14) 2 .
O1 Cd1 O1 7.3(10) 3 .
O1 Cd1 O1 7.3(10) 4 .
N1 Cd1 Cl2 92.36(5) 3 5_454
N1 Cd1 Cl2 92.36(5) 4 5_454
N1 Cd1 Cl2 92.36(5) . 5_454
N1 Cd1 Cl2 92.36(5) 2 5_454
O1 Cd1 Cl2 174.9(7) 2 5_454
O1 Cd1 Cl2 174.9(7) 3 5_454
O1 Cd1 Cl2 174.9(7) 4 5_454
O1 Cd1 Cl2 174.9(7) . 5_454
N3 Cd2 N3 89.957(3) 4_545 .
N3 Cd2 N3 176.88(9) 4_545 3_455
N3 Cd2 N3 89.957(3) . 3_455
N3 Cd2 N3 89.957(3) 4_545 2_445
N3 Cd2 N3 176.88(9) . 2_445
N3 Cd2 N3 89.957(3) 3_455 2_445
N3 Cd2 Cl1 91.56(5) 4_545 .
N3 Cd2 Cl1 91.56(5) . .
N3 Cd2 Cl1 91.56(5) 3_455 .
N3 Cd2 Cl1 91.56(5) 2_445 .
N3 Cd2 Cl2 88.44(5) 4_545 .
N3 Cd2 Cl2 88.44(5) . .
N3 Cd2 Cl2 88.44(5) 3_455 .
N3 Cd2 Cl2 88.44(5) 2_445 .
Cl1 Cd2 Cl2 180.0 . .
Cd1 Cl2 Cd2 180.0 5_445 .
Cd1 O1 H1A 110.5 . .
Cd1 O1 H1B 104.4 . .
H1A O1 H1B 109.5 . .
C3 N1 C1 105.93(16) . .
C3 N1 Cd1 126.10(13) . .
C1 N1 Cd1 124.34(14) . .
C3 N2 C2 106.94(15) . .
C3 N2 C4 126.39(16) . .
C2 N2 C4 126.40(15) . .
C5 N3 C11 103.69(15) . .
C5 N3 Cd2 127.93(12) . .
C11 N3 Cd2 128.02(11) . .
C5 N4 C6 104.99(14) . .
C5 N4 H4 127.5 . .
C6 N4 H4 127.5 . .
C2 C1 N1 109.53(17) . .
C2 C1 H1 125.2 . .
N1 C1 H1 125.2 . .
C1 C2 N2 106.28(17) . .
C1 C2 H2 126.9 . .
N2 C2 H2 126.9 . .
N1 C3 N2 111.32(17) . .
N1 C3 H3 124.3 . .
N2 C3 H3 124.3 . .
N2 C4 C5 113.95(15) . .
N2 C4 H4A 108.8 . .
C5 C4 H4A 108.8 . .
N2 C4 H4B 108.8 . .
C5 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
N3 C5 N4 115.57(16) . .
N3 C5 C4 120.74(17) . .
N4 C5 C4 123.51(17) . .
N4 C6 C7 130.72(17) . .
N4 C6 C11 107.33(15) . .
C7 C6 C11 121.93(17) . .
C8 C7 C6 117.19(18) . .
C8 C7 H7 121.4 . .
C6 C7 H7 121.4 . .
C7 C8 C9 121.08(18) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C10 C9 C8 122.49(17) . .
C10 C9 H9 118.8 . .
C8 C9 H9 118.8 . .
C9 C10 C11 117.21(17) . .
C9 C10 H10 121.4 . .
C11 C10 H10 121.4 . .
N3 C11 C10 131.45(16) . .
N3 C11 C6 108.42(15) . .
C10 C11 C6 120.09(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.3083(15) 3
Cd1 N1 2.3083(15) 4
Cd1 N1 2.3083(15) .
Cd1 N1 2.3083(15) 2
Cd1 O1 2.516(7) 2
Cd1 O1 2.516(7) 3
Cd1 O1 2.516(7) 4
Cd1 O1 2.516(7) .
Cd1 Cl2 2.622(3) 5_454
Cd2 N3 2.4285(15) 4_545
Cd2 N3 2.4285(15) .
Cd2 N3 2.4285(15) 3_455
Cd2 N3 2.4285(15) 2_445
Cd2 Cl1 2.6522(19) .
Cd2 Cl2 2.672(3) .
Cl2 Cd1 2.622(3) 5_445
O1 H1A 0.9574 .
O1 H1B 0.9573 .
N1 C3 1.316(2) .
N1 C1 1.370(3) .
N2 C3 1.344(2) .
N2 C2 1.373(2) .
N2 C4 1.460(2) .
N3 C5 1.336(2) .
N3 C11 1.398(2) .
N4 C5 1.339(2) .
N4 C6 1.384(2) .
N4 H4 0.8600 .
C1 C2 1.354(3) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.500(2) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C6 C7 1.397(3) .
C6 C11 1.409(2) .
C7 C8 1.378(3) .
C7 H7 0.9300 .
C8 C9 1.401(3) .
C8 H8 0.9300 .
C9 C10 1.376(3) .
C9 H9 0.9300 .
C10 C11 1.404(2) .
C10 H10 0.9300 .
