#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/56/1515638.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_1515638
loop_
_publ_author_name
'Alkordi, Mohamed H.'
'Belof, Jonathan L.'
'Rivera, Edwin'
'Wojtas, Lukasz'
'Eddaoudi, Mohamed'
_publ_section_title
;
 Insight into the construction of metal--organic polyhedra: metal--organic
 cubes as a case study
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              1695
_journal_paper_doi               10.1039/c1sc00269d
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C14 H22 Cd N8 O4'
_chemical_formula_weight         478.80
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-08-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.858(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.909(2)
_cell_length_b                   12.0710(19)
_cell_length_c                   12.950(2)
_cell_measurement_reflns_used    5954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.43
_cell_volume                     1815.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8854
_diffrn_reflns_theta_full        24.90
_diffrn_reflns_theta_max         24.90
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0491P)²+3.1048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                2805
_reflns_number_total             3155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00269d.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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      P2(1)/n
_cod_database_code               1515638
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 0.68190(2) 0.25978(2) 0.10653(2) 0.02278(13) Uani 1 1 d .
C1 C 0.6007(3) 0.0583(3) -0.0558(3) 0.0184(7) Uani 1 1 d .
O2 O 0.5404(2) 0.3953(2) 0.1490(3) 0.0373(7) Uani 1 1 d .
O1 O 0.5871(3) 0.2311(2) 0.2203(3) 0.0349(7) Uani 1 1 d .
C2 C 0.4369(3) 0.3058(3) -0.1464(3) 0.0217(8) Uani 1 1 d .
N2 N 0.9450(3) 0.5066(3) 0.1571(3) 0.0278(8) Uani 1 1 d D
N4 N 0.6869(2) 0.0868(3) 0.0405(3) 0.0229(7) Uani 1 1 d .
N6 N 0.5263(3) 0.2469(2) -0.0719(3) 0.0219(7) Uani 1 1 d .
N3 N 0.8721(3) 0.2490(2) 0.2555(3) 0.0225(7) Uani 1 1 d .
N1 N 0.7684(3) 0.4173(3) 0.0985(3) 0.0229(7) Uani 1 1 d .
C3 C 0.8770(3) 0.4282(3) 0.1699(3) 0.0205(8) Uani 1 1 d .
C4 C 0.5192(3) 0.1458(3) -0.1246(3) 0.0200(8) Uani 1 1 d .
O5 O 0.6863(3) 1.0080(3) 0.7230(3) 0.0440(8) Uani 1 1 d .
N7 N 0.5300(3) 0.3212(3) 0.2094(3) 0.0357(9) Uani 1 1 d .
N5 N 0.5830(3) -0.0483(3) -0.0881(3) 0.0288(8) Uani 1 1 d D
C6 C 0.9253(3) 0.3506(3) 0.2679(3) 0.0196(8) Uani 1 1 d .
C7 C 0.7869(5) 0.9839(4) 0.7855(5) 0.0436(12) Uani 1 1 d .
O3 O 0.4669(3) 0.3307(3) 0.2581(4) 0.0677(12) Uani 1 1 d .
C8 C 0.7559(3) -0.0080(4) 0.1054(4) 0.0335(10) Uani 1 1 d .
H8A H 0.8321 0.0195 0.1613 0.040 Uiso 1 1 calc R
H8B H 0.7176 -0.0415 0.1495 0.040 Uiso 1 1 calc R
N8 N 0.8340(4) 0.8840(3) 0.7967(4) 0.0482(11) Uani 1 1 d .
C10 C 0.8943(5) 0.5789(4) 0.0581(4) 0.0460(13) Uani 1 1 d .
H10A H 0.9352 0.6508 0.0770 0.055 Uiso 1 1 calc R
H10B H 0.9058 0.5457 -0.0061 0.055 Uiso 1 1 calc R
C11 C 0.7240(4) 0.4949(4) 0.0015(4) 0.0469(13) Uani 1 1 d .
H11A H 0.7319 0.4602 -0.0640 0.056 Uiso 1 1 calc R
H11B H 0.6408 0.5062 -0.0218 0.056 Uiso 1 1 calc R
C12 C 0.7772(5) 0.5978(5) 0.0220(5) 0.0618(16) Uani 1 1 d .
H12A H 0.7642 0.6378 0.0820 0.074 Uiso 1 1 calc R
H12B H 0.7458 0.6430 -0.0489 0.074 Uiso 1 1 calc R
C15 C 0.9551(6) 0.8675(7) 0.8750(7) 0.096(3) Uani 1 1 d .
H15A H 0.9906 0.9392 0.9063 0.144 Uiso 1 1 calc R
H15B H 0.9948 0.8337 0.8334 0.144 Uiso 1 1 calc R
H15C H 0.9612 0.8187 0.9378 0.144 Uiso 1 1 calc R
C16 C 0.7731(8) 0.7901(6) 0.7333(8) 0.096(3) Uani 1 1 d .
H16A H 0.6902 0.8043 0.7013 0.144 Uiso 1 1 calc R
H16B H 0.7923 0.7255 0.7841 0.144 Uiso 1 1 calc R
H16C H 0.7947 0.7758 0.6708 0.144 Uiso 1 1 calc R
C14 C 0.6686(5) -0.1273(5) -0.0238(6) 0.0671(19) Uani 1 1 d .
H14A H 0.6427 -0.1656 0.0284 0.080 Uiso 1 1 calc R
H14B H 0.6718 -0.1835 -0.0780 0.080 Uiso 1 1 calc R
H2 H 0.417(3) 0.376(3) -0.141(3) 0.013(9) Uiso 1 1 d .
H1 H 1.018(3) 0.500(3) 0.196(3) 0.015 Uiso 1 1 d D
C17 C 0.7730(7) -0.0915(6) 0.0375(6) 0.081(2) Uani 1 1 d .
H17A H 0.8069 -0.0606 -0.0117 0.097 Uiso 1 1 calc R
H17B H 0.8234 -0.1513 0.0858 0.097 Uiso 1 1 calc R
H9 H 0.853(6) 1.042(6) 0.835(6) 0.097 Uiso 1 1 d .
H11 H 0.535(5) -0.073(6) -0.151(5) 0.097 Uiso 1 1 d 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'
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 N4 132.09(11) . .
N1 Cd1 N6 104.18(11) . .
N4 Cd1 N6 73.53(10) . .
N1 Cd1 O1 124.84(11) . .
N4 Cd1 O1 102.25(11) . .
N6 Cd1 O1 98.98(11) . .
N1 Cd1 N3 73.95(10) . .
N4 Cd1 N3 93.81(10) . .
N6 Cd1 N3 161.44(12) . .
O1 Cd1 N3 96.92(12) . .
N4 C1 N5 120.6(3) . .
N4 C1 C4 118.2(3) . .
N5 C1 C4 121.1(3) . .
N7 O1 Cd1 103.9(2) . .
N6 C2 N3 113.7(3) . 4_565
C3 N2 C10 117.7(4) . .
C1 N4 C8 113.2(3) . .
C1 N4 Cd1 116.8(2) . .
C8 N4 Cd1 127.7(3) . .
C2 N6 C4 105.2(3) . .
C2 N6 Cd1 141.6(2) . .
C4 N6 Cd1 113.2(2) . .
C2 N3 C6 104.7(3) 4_666 .
C2 N3 Cd1 142.0(3) 4_666 .
C6 N3 Cd1 109.3(2) . .
C3 N1 C11 116.1(4) . .
C3 N1 Cd1 117.2(2) . .
C11 N1 Cd1 124.6(3) . .
N1 C3 N2 122.6(3) . .
N1 C3 C6 117.6(3) . .
N2 C3 C6 119.8(3) . .
N6 C4 C6 107.9(3) . 4_565
N6 C4 C1 117.1(3) . .
C6 C4 C1 134.7(3) 4_565 .
O2 N7 O3 122.4(4) . .
O2 N7 O1 117.8(3) . .
O3 N7 O1 119.8(4) . .
C1 N5 C14 118.5(4) . .
N3 C6 C4 108.4(3) . 4_666
N3 C6 C3 117.5(3) . .
C4 C6 C3 134.1(3) 4_666 .
O5 C7 N8 126.0(5) . .
C17 C8 N4 114.8(4) . .
C7 N8 C16 123.3(6) . .
C7 N8 C15 120.0(5) . .
C16 N8 C15 116.7(6) . .
C12 C10 N2 113.6(4) . .
C12 C11 N1 115.5(5) . .
C11 C12 C10 107.0(5) . .
C17 C14 N5 117.9(6) . .
C14 C17 C8 102.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.230(3) .
Cd1 N4 2.268(3) .
Cd1 N6 2.313(3) .
Cd1 O1 2.316(3) .
Cd1 N3 2.374(3) .
C1 N4 1.305(5) .
C1 N5 1.342(5) .
C1 C4 1.482(5) .
O2 N7 1.234(5) .
O1 N7 1.287(5) .
C2 N6 1.341(5) .
C2 N3 1.351(5) 4_565
N2 C3 1.349(5) .
N2 C10 1.450(5) .
N4 C8 1.468(5) .
N6 C4 1.382(5) .
N3 C2 1.351(5) 4_666
N3 C6 1.381(5) .
N1 C3 1.307(5) .
N1 C11 1.468(5) .
C3 C6 1.478(5) .
C4 C6 1.392(5) 4_565
O5 C7 1.228(6) .
N7 O3 1.234(5) .
N5 C14 1.421(6) .
C6 C4 1.392(5) 4_666
C7 N8 1.330(6) .
C8 C17 1.418(8) .
N8 C16 1.419(8) .
N8 C15 1.458(8) .
C10 C12 1.392(8) .
C11 C12 1.388(8) .
C14 C17 1.304(9) .
