#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179554 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/23/4502374.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_4502374
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 Br2 Cd2 N16 O'
_chemical_formula_weight         1195.56
_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                   11.9525(6)
_cell_length_b                   11.952
_cell_length_c                   15.0052(7)
_cell_measurement_reflns_used    9596
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.41
_cell_volume                     2143.59(15)
_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 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5839
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    2.914
_exptl_absorpt_correction_T_max  0.7593
_exptl_absorpt_correction_T_min  0.5933
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(9)
_refine_ls_extinction_coef       0.0085(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2055
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0279
_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)+(0.0463P)²+0.0123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                1777
_reflns_number_total             2055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901066v_si_002.cif
_cod_data_source_block           compound_2
_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        2143.68(15)
_cod_original_sg_symbol_H-M      P4nc
_cod_database_code               4502374
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z+1/2'
'-x, -y, z'
'x+1/2, -y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y, -x, z'
'-y, x, z'
'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 0.48264(5) 0.02509(17) Uani 1 4 d S . .
Cd2 Cd 0.5000 0.5000 0.35299(3) 0.02221(16) Uani 1 4 d S . .
Br1 Br 0.5000 0.5000 0.53905(5) 0.0252(2) Uani 1 4 d S . .
Br2 Br 0.5000 0.5000 0.16757(9) 0.03165(19) Uani 1 4 d S . .
O1 O 0.010(4) 0.0269(17) 0.3161(7) 0.024(4) Uani 0.25 1 d PU A -1
H1A H 0.0856 0.0423 0.2988 0.036 Uiso 0.25 1 d PR A -1
H1B H -0.0372 0.0885 0.2994 0.036 Uiso 0.25 1 d PR A -1
N1 N 0.0360(2) 0.18974(19) 0.4799(3) 0.0334(7) Uani 1 1 d . A .
N2 N 0.14291(17) 0.33898(17) 0.4803(2) 0.0242(5) Uani 1 1 d . A .
N3 N 0.30153(18) 0.54676(18) 0.3482(2) 0.0221(6) Uani 1 1 d . . .
N4 N 0.1146(2) 0.5298(2) 0.3668(2) 0.0267(6) Uani 1 1 d . . .
H4 H 0.0517 0.5059 0.3872 0.032 Uiso 1 1 calc R . .
C1 C -0.0050(2) 0.2647(3) 0.5408(3) 0.0347(9) Uani 1 1 d . . .
H1 H -0.0687 0.2538 0.5754 0.042 Uiso 1 1 calc R A .
C2 C 0.0602(3) 0.3565(2) 0.5432(3) 0.0344(8) Uani 1 1 d . A .
H2 H 0.0514 0.4188 0.5797 0.041 Uiso 1 1 calc R . .
C3 C 0.1240(2) 0.2371(2) 0.4448(3) 0.0308(7) Uani 1 1 d . . .
H3 H 0.1681 0.2046 0.4008 0.037 Uiso 1 1 calc R A .
C4 C 0.2379(2) 0.4117(2) 0.4617(3) 0.0276(8) Uani 1 1 d . . .
H4A H 0.3014 0.3657 0.4449 0.033 Uiso 1 1 calc R A .
H4B H 0.2578 0.4512 0.5159 0.033 Uiso 1 1 calc R . .
C5 C 0.2170(3) 0.49539(19) 0.3896(2) 0.0195(7) Uani 1 1 d . A .
C6 C 0.1315(2) 0.6122(2) 0.3033(3) 0.0263(6) Uani 1 1 d . . .
C7 C 0.0564(2) 0.6788(3) 0.2557(3) 0.0373(8) Uani 1 1 d . . .
H7 H -0.0205 0.6698 0.2622 0.045 Uiso 1 1 calc R . .
C8 C 0.0991(3) 0.7576(3) 0.1993(3) 0.0384(9) Uani 1 1 d . . .
H8 H 0.0509 0.8040 0.1677 0.046 Uiso 1 1 calc R . .
C9 C 0.2145(3) 0.7693(2) 0.1886(3) 0.0311(8) Uani 1 1 d . . .
H9 H 0.2409 0.8239 0.1497 0.037 Uiso 1 1 calc R . .
C10 C 0.2909(2) 0.7036(2) 0.2330(3) 0.0281(8) Uani 1 1 d . . .
H10 H 0.3675 0.7124 0.2245 0.034 Uiso 1 1 calc R . .
C11 C 0.2483(2) 0.6230(2) 0.2913(3) 0.0204(6) 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'
Br Br -0.2901 2.4595 '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 89.981(4) 6 3
N1 Cd1 N1 89.981(4) 6 .
N1 Cd1 N1 177.9(2) 3 .
N1 Cd1 N1 177.9(2) 6 7
N1 Cd1 N1 89.981(4) 3 7
N1 Cd1 N1 89.981(4) . 7
N1 Cd1 O1 90.2(12) 6 3
N1 Cd1 O1 81.3(3) 3 3
N1 Cd1 O1 96.7(3) . 3
N1 Cd1 O1 87.7(12) 7 3
N1 Cd1 O1 81.3(3) 6 6
N1 Cd1 O1 87.7(12) 3 6
N1 Cd1 O1 90.2(12) . 6
N1 Cd1 O1 96.7(3) 7 6
O1 Cd1 O1 11.0(3) 3 6
N1 Cd1 O1 96.7(3) 6 7
N1 Cd1 O1 90.2(12) 3 7
N1 Cd1 O1 87.7(12) . 7
N1 Cd1 O1 81.3(3) 7 7
O1 Cd1 O1 11.0(3) 3 7
O1 Cd1 O1 15.6(5) 6 7
N1 Cd1 O1 87.7(12) 6 .
N1 Cd1 O1 96.7(3) 3 .
N1 Cd1 O1 81.3(3) . .
N1 Cd1 O1 90.2(12) 7 .
O1 Cd1 O1 15.6(5) 3 .
O1 Cd1 O1 11.0(3) 6 .
O1 Cd1 O1 11.0(3) 7 .
N1 Cd1 Br2 91.04(10) 6 2_545
N1 Cd1 Br2 91.04(10) 3 2_545
N1 Cd1 Br2 91.04(10) . 2_545
N1 Cd1 Br2 91.04(10) 7 2_545
O1 Cd1 Br2 172.2(2) 3 2_545
O1 Cd1 Br2 172.2(2) 6 2_545
O1 Cd1 Br2 172.2(2) 7 2_545
O1 Cd1 Br2 172.2(2) . 2_545
N3 Cd2 N3 89.951(5) 3_665 7_655
N3 Cd2 N3 89.951(6) 3_665 6_565
N3 Cd2 N3 176.64(17) 7_655 6_565
N3 Cd2 N3 176.64(17) 3_665 .
N3 Cd2 N3 89.951(6) 7_655 .
N3 Cd2 N3 89.951(5) 6_565 .
N3 Cd2 Br2 88.32(9) 3_665 .
N3 Cd2 Br2 88.32(9) 7_655 .
N3 Cd2 Br2 88.32(9) 6_565 .
N3 Cd2 Br2 88.32(9) . .
N3 Cd2 Br1 91.68(9) 3_665 .
N3 Cd2 Br1 91.68(9) 7_655 .
N3 Cd2 Br1 91.68(9) 6_565 .
N3 Cd2 Br1 91.68(9) . .
Br2 Cd2 Br1 180.0 . .
Cd1 Br2 Cd2 180.0 2_554 .
C3 N1 C1 105.9(3) . .
C3 N1 Cd1 125.7(2) . .
C1 N1 Cd1 124.3(2) . .
C3 N2 C2 106.6(2) . .
C3 N2 C4 126.4(2) . .
C2 N2 C4 126.7(2) . .
C5 N3 C11 103.8(2) . .
C5 N3 Cd2 128.1(2) . .
C11 N3 Cd2 127.48(18) . .
C5 N4 C6 105.2(2) . .
C2 C1 N1 110.1(3) . .
C1 C2 N2 105.8(3) . .
N1 C3 N2 111.6(3) . .
N2 C4 C5 114.0(2) . .
N3 C5 N4 115.6(3) . .
N3 C5 C4 121.2(3) . .
N4 C5 C4 123.0(3) . .
N4 C6 C7 131.6(3) . .
N4 C6 C11 107.3(3) . .
C7 C6 C11 121.2(3) . .
C8 C7 C6 118.0(3) . .
C7 C8 C9 120.7(3) . .
C10 C9 C8 122.9(3) . .
C9 C10 C11 117.0(3) . .
C10 C11 N3 131.6(2) . .
C10 C11 C6 120.2(3) . .
N3 C11 C6 108.1(3) . .
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(2) 6
Cd1 N1 2.309(2) 3
Cd1 N1 2.309(2) .
Cd1 N1 2.309(2) 7
Cd1 O1 2.522(10) 3
Cd1 O1 2.522(10) 6
Cd1 O1 2.522(10) 7
Cd1 O1 2.522(10) .
Cd1 Br2 2.7749(18) 2_545
Cd2 N3 2.438(2) 3_665
Cd2 N3 2.438(2) 7_655
Cd2 N3 2.438(2) 6_565
Cd2 N3 2.438(2) .
Cd2 Br2 2.7822(12) .
Cd2 Br1 2.7919(9) .
Br2 Cd1 2.7749(18) 2_554
N1 C3 1.306(4) .
N1 C1 1.371(5) .
N2 C3 1.348(4) .
N2 C2 1.384(4) .
N2 C4 1.457(3) .
N3 C5 1.335(4) .
N3 C11 1.402(4) .
N4 C5 1.336(4) .
N4 C6 1.386(4) .
C1 C2 1.346(4) .
C4 C5 1.495(4) .
C6 C7 1.397(4) .
C6 C11 1.413(4) .
C7 C8 1.365(5) .
C8 C9 1.395(5) .
C9 C10 1.377(5) .
C10 C11 1.397(4) .
