#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/26/1512699.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_1512699
loop_
_publ_author_name
'Jing-Si Yang'
'Jiang Zhu'
'Rui-Bin Liu'
'Jun Ni'
'Zhi-Duo Chang'
'Tao Hu'
'Jian-Jun Zhang'
'Chang-Gong Meng'
_publ_section_title
;
 Syntheses and characterization of four 2D metal-organic networks based on
 rigid imidazolate/carboxylate functionalized ligand - Effect of the
 torsion of the ligands on crystal structures and properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              117
_journal_page_last               126
_journal_volume                  393
_journal_year                    2012
_chemical_formula_sum            'C23.2 H23.6 Cd N4.8 O6'
_chemical_formula_weight         578.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.446(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6012(19)
_cell_length_b                   7.7214(10)
_cell_length_c                   22.842(3)
_cell_measurement_reflns_used    3545
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.79
_cell_volume                     2563.6(6)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12285
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.9101
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0391
_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)+(0.0690P)²+1.1851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                3588
_reflns_number_total             4494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-117-126-2.cif
_cod_data_source_block           q1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C23.20 H23.60 Cd N4.80 O6'
_cod_database_code               1512699
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'
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 0.871672(17) 1.84309(4) 0.831326(12) 0.03620(13) Uani 1 1 d .
O1 O 0.03733(19) 1.7636(4) 0.84486(13) 0.0545(8) Uani 1 1 d .
O2 O -0.03080(17) 1.9155(4) 0.90957(12) 0.0457(7) Uani 1 1 d .
O3 O 0.3106(2) 2.1438(5) 0.82930(17) 0.0773(13) Uani 1 1 d .
O4 O 0.4797(2) 1.7943(5) 0.96092(14) 0.0587(9) Uani 1 1 d .
O6 O 0.7984(2) 1.6315(4) 0.88676(15) 0.0621(9) Uani 1 1 d .
N1 N 0.74197(19) 2.0010(5) 0.81070(13) 0.0393(8) Uani 1 1 d .
N2 N 0.6564(2) 2.1717(5) 0.74606(15) 0.0432(9) Uani 1 1 d .
N3 N 0.3731(2) 1.9570(5) 0.90202(14) 0.0426(9) Uani 1 1 d .
N5 N 0.7071(4) 1.5372(6) 0.9518(2) 0.0848(15) Uani 1 1 d .
C1 C 0.7384(3) 2.1031(6) 0.76274(18) 0.0438(10) Uani 1 1 d .
H1A H 0.7898 2.1242 0.7426 0.053 Uiso 1 1 calc R
C2 C 0.5996(2) 2.1106(5) 0.78603(17) 0.0350(9) Uani 1 1 d .
C3 C 0.6533(2) 2.0031(5) 0.82635(15) 0.0317(8) Uani 1 1 d .
C4 C 0.5069(3) 2.1425(5) 0.79031(18) 0.0422(10) Uani 1 1 d .
H4A H 0.4719 2.2137 0.7640 0.051 Uiso 1 1 calc R
C5 C 0.6141(2) 1.9199(5) 0.87253(16) 0.0338(8) Uani 1 1 d .
H5A H 0.6478 1.8471 0.8989 0.041 Uiso 1 1 calc R
C6 C 0.4708(2) 2.0610(6) 0.83615(17) 0.0396(10) Uani 1 1 d .
C7 C 0.5226(2) 1.9535(5) 0.87609(16) 0.0353(9) Uani 1 1 d .
C8 C 0.3758(3) 2.0662(7) 0.8524(2) 0.0502(12) Uani 1 1 d .
C9 C 0.2922(2) 1.9270(6) 0.93097(17) 0.0401(10) Uani 1 1 d .
C10 C 0.2096(3) 1.8921(6) 0.89914(17) 0.0378(9) Uani 1 1 d .
H10A H 0.2072 1.8795 0.8585 0.045 Uiso 1 1 calc R
C11 C 0.4613(3) 1.8869(6) 0.91907(18) 0.0422(10) Uani 1 1 d .
C12 C 0.2970(3) 1.9409(7) 0.99170(18) 0.0501(12) Uani 1 1 d .
H12A H 0.3528 1.9658 1.0132 0.060 Uiso 1 1 calc R
C13 C 0.2189(3) 1.9175(8) 1.02007(19) 0.0569(13) Uani 1 1 d .
H13A H 0.2225 1.9212 1.0609 0.068 Uiso 1 1 calc R
C14 C 0.1347(3) 1.8883(6) 0.98793(18) 0.0441(10) Uani 1 1 d .
H14A H 0.0816 1.8773 1.0071 0.053 Uiso 1 1 calc R
C15 C 0.1301(3) 1.8756(5) 0.92696(16) 0.0339(9) Uani 1 1 d .
C16 C 0.0400(3) 1.8487(5) 0.89150(17) 0.0348(9) Uani 1 1 d .
C21 C 0.8563(4) 1.6406(8) 0.9896(3) 0.0846(19) Uani 1 1 d .
H21A H 0.9101 1.6891 0.9747 0.127 Uiso 1 1 calc R
H21B H 0.8725 1.5350 1.0102 0.127 Uiso 1 1 calc R
H21C H 0.8319 1.7215 1.0160 0.127 Uiso 1 1 calc R
C22 C 0.7834(4) 1.6026(7) 0.9381(3) 0.0666(14) Uani 1 1 d .
C23 C 0.6814(5) 1.5188(9) 1.0122(3) 0.114(3) Uani 1 1 d .
H23A H 0.7290 1.5668 1.0393 0.171 Uiso 1 1 calc R
H23B H 0.6737 1.3983 1.0209 0.171 Uiso 1 1 calc R
H23C H 0.6247 1.5791 1.0158 0.171 Uiso 1 1 calc R
C24 C 0.6405(4) 1.4695(9) 0.9033(3) 0.102(2) Uani 1 1 d .
H24A H 0.6647 1.4885 0.8662 0.154 Uiso 1 1 calc R
H24B H 0.5828 1.5288 0.9038 0.154 Uiso 1 1 calc R
H24C H 0.6314 1.3476 0.9088 0.154 Uiso 1 1 calc R
O5 O 0.9451(2) 2.0645(5) 0.77603(15) 0.0651(9) Uani 1 1 d .
C17 C 0.9553(5) 2.3074(8) 0.8490(3) 0.0653(18) Uani 0.80 1 d P
H17A H 0.9988 2.3954 0.8623 0.098 Uiso 0.80 1 calc PR
H17B H 0.9433 2.2347 0.8815 0.098 Uiso 0.80 1 calc PR
H17C H 0.8990 2.3608 0.8330 0.098 Uiso 0.80 1 calc PR
C20 C 1.1003(4) 2.1114(9) 0.7384(3) 0.0645(17) Uani 0.80 1 d P
H20A H 1.0542 2.0279 0.7253 0.097 Uiso 0.80 1 calc PR
H20B H 1.1551 2.0524 0.7542 0.097 Uiso 0.80 1 calc PR
H20C H 1.1141 2.1824 0.7059 0.097 Uiso 0.80 1 calc PR
C19 C 1.1270(4) 2.3714(8) 0.8152(4) 0.078(2) Uani 0.80 1 d P
H19A H 1.1017 2.4397 0.8449 0.117 Uiso 0.80 1 calc PR
H19B H 1.1415 2.4452 0.7836 0.117 Uiso 0.80 1 calc PR
H19C H 1.1819 2.3147 0.8319 0.117 Uiso 0.80 1 calc PR
N4 N 1.0597(6) 2.2413(8) 0.7928(4) 0.144(5) Uani 0.80 1 d PD
C18 C 1.0006(5) 2.1814(12) 0.7944(4) 0.102(4) Uani 0.80 1 d PD
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
N2 Cd1 O2 146.97(12) 2_646 1_655
N2 Cd1 N1 93.90(12) 2_646 .
O2 Cd1 N1 119.07(12) 1_655 .
N2 Cd1 O6 87.49(13) 2_646 .
O2 Cd1 O6 91.73(12) 1_655 .
N1 Cd1 O6 94.08(12) . .
N2 Cd1 O5 93.59(13) 2_646 .
O2 Cd1 O5 87.78(12) 1_655 .
N1 Cd1 O5 85.10(11) . .
O6 Cd1 O5 178.69(12) . .
N2 Cd1 O1 93.20(11) 2_646 1_655
O2 Cd1 O1 55.03(10) 1_655 1_655
N1 Cd1 O1 160.66(12) . 1_655
O6 Cd1 O1 104.19(12) . 1_655
O5 Cd1 O1 76.51(11) . 1_655
N2 Cd1 C16 120.41(12) 2_646 1_655
O2 Cd1 C16 27.60(11) 1_655 1_655
N1 Cd1 C16 143.17(12) . 1_655
O6 Cd1 C16 99.98(12) . 1_655
O5 Cd1 C16 80.13(11) . 1_655
O1 Cd1 C16 27.47(10) 1_655 1_655
C16 O1 Cd1 85.9(2) . 1_455
C16 O2 Cd1 96.6(2) . 1_455
C22 O6 Cd1 139.4(4) . .
C1 N1 C3 103.9(3) . .
C1 N1 Cd1 116.8(2) . .
C3 N1 Cd1 137.9(3) . .
C1 N2 C2 104.9(3) . .
C1 N2 Cd1 124.0(3) . 2_656
C2 N2 Cd1 131.2(3) . 2_656
C11 N3 C8 110.8(3) . .
C11 N3 C9 125.6(3) . .
C8 N3 C9 123.6(3) . .
C22 N5 C23 124.8(6) . .
C22 N5 C24 118.2(5) . .
C23 N5 C24 117.1(5) . .
N2 C1 N1 115.4(4) . .
N2 C1 H1A 122.3 . .
N1 C1 H1A 122.3 . .
N2 C2 C4 129.8(4) . .
N2 C2 C3 107.5(3) . .
C4 C2 C3 122.7(4) . .
N1 C3 C5 130.6(3) . .
N1 C3 C2 108.3(3) . .
C5 C3 C2 121.0(3) . .
C6 C4 C2 114.9(4) . .
C6 C4 H4A 122.6 . .
C2 C4 H4A 122.6 . .
C7 C5 C3 115.3(3) . .
C7 C5 H5A 122.3 . .
C3 C5 H5A 122.3 . .
C4 C6 C7 123.2(3) . .
C4 C6 C8 128.4(4) . .
C7 C6 C8 108.4(3) . .
C5 C7 C6 122.8(3) . .
C5 C7 C11 128.8(4) . .
C6 C7 C11 108.4(3) . .
O3 C8 N3 124.5(4) . .
O3 C8 C6 129.0(4) . .
N3 C8 C6 106.5(3) . .
C10 C9 C12 120.2(4) . .
C10 C9 N3 120.7(3) . .
C12 C9 N3 119.0(3) . .
C9 C10 C15 120.6(4) . .
C9 C10 H10A 119.7 . .
C15 C10 H10A 119.7 . .
O4 C11 N3 125.0(4) . .
O4 C11 C7 129.0(4) . .
N3 C11 C7 106.0(3) . .
C13 C12 C9 119.7(4) . .
C13 C12 H12A 120.2 . .
C9 C12 H12A 120.2 . .
C12 C13 C14 120.2(4) . .
C12 C13 H13A 119.9 . .
C14 C13 H13A 119.9 . .
C15 C14 C13 119.8(4) . .
C15 C14 H14A 120.1 . .
C13 C14 H14A 120.1 . .
C10 C15 C14 119.4(4) . .
C10 C15 C16 119.9(3) . .
C14 C15 C16 120.7(3) . .
O1 C16 O2 122.3(4) . .
O1 C16 C15 119.4(3) . .
O2 C16 C15 118.3(3) . .
O1 C16 Cd1 66.7(2) . 1_455
O2 C16 Cd1 55.76(19) . 1_455
C15 C16 Cd1 172.4(3) . 1_455
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O6 C22 N5 122.6(6) . .
O6 C22 C21 121.3(5) . .
N5 C22 C21 116.1(6) . .
N5 C23 H23A 109.5 . .
N5 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N5 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N5 C24 H24A 109.5 . .
N5 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N5 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C18 O5 Cd1 129.2(4) . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N4 C20 H20A 109.5 . .
N4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N4 C19 H19A 109.5 . .
N4 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N4 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 N4 C19 150.9(15) . .
C18 N4 C20 96.6(10) . .
C19 N4 C20 112.4(8) . .
N4 C18 O5 150.0(15) . .
N4 C18 C17 99.0(12) . .
O5 C18 C17 111.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.215(3) 2_646
Cd1 O2 2.248(3) 1_655
Cd1 N1 2.264(3) .
Cd1 O6 2.382(3) .
Cd1 O5 2.434(3) .
Cd1 O1 2.486(3) 1_655
Cd1 C16 2.701(4) 1_655
O1 C16 1.249(5) .
O1 Cd1 2.486(3) 1_455
O2 C16 1.260(5) .
O2 Cd1 2.248(3) 1_455
O3 C8 1.203(5) .
O4 C11 1.203(5) .
O6 C22 1.233(6) .
N1 C1 1.347(5) .
N1 C3 1.375(4) .
N2 C1 1.332(5) .
N2 C2 1.374(5) .
N2 Cd1 2.215(3) 2_656
N3 C11 1.416(5) .
N3 C8 1.417(5) .
N3 C9 1.427(5) .
N5 C22 1.288(7) .
N5 C23 1.470(7) .
N5 C24 1.498(8) .
C1 H1A 0.9300 .
C2 C4 1.389(5) .
C2 C3 1.419(5) .
C3 C5 1.403(5) .
C4 C6 1.368(5) .
C4 H4A 0.9300 .
C5 C7 1.371(5) .
C5 H5A 0.9300 .
C6 C7 1.401(5) .
C6 C8 1.470(5) .
C7 C11 1.482(5) .
C9 C10 1.374(5) .
C9 C12 1.386(5) .
C10 C15 1.381(5) .
C10 H10A 0.9300 .
C12 C13 1.376(6) .
C12 H12A 0.9300 .
C13 C14 1.389(6) .
C13 H13A 0.9300 .
C14 C15 1.391(5) .
C14 H14A 0.9300 .
C15 C16 1.492(5) .
C16 Cd1 2.701(4) 1_455
C21 C22 1.539(8) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
O5 C18 1.258(9) .
C17 C18 1.760(13) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C20 N4 1.744(12) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C19 N4 1.463(8) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
N4 C18 0.983(9) .
