#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:01:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179876 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/72/7017254.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_7017254
loop_
_publ_author_name
'Abdul-Kadir, Maisara'
'Hanton, Lyall R.'
'Sumby, Christopher J.'
_publ_section_title
;
 Self-assembled metallo-macrocycle based coordination polymers with
 unsymmetrical amide ligands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12374
_journal_page_last               12380
_journal_paper_doi               10.1039/c1dt10853k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C16 H24 Cd N4 O10'
_chemical_formula_weight         544.79
_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                104.427(12)
_cell_angle_beta                 104.395(3)
_cell_angle_gamma                104.536(11)
_cell_formula_units_Z            2
_cell_length_a                   8.109(6)
_cell_length_b                   11.029(9)
_cell_length_c                   13.128(10)
_cell_measurement_reflns_used    2308
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4430
_cell_measurement_theta_min      3.0432
_cell_volume                     1038.3(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16110
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.8079
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements
via the program SADABS.
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.226
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.106
_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     294
_refine_ls_number_reflns         4645
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0346
_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)+(0.0531P)²+1.6719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                4345
_reflns_number_total             4645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10853k.txt
_cod_data_source_block           compound_7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017254
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
Cd1 Cd 0.10319(3) 0.696570(18) 0.060387(16) 0.01522(8) Uani 1 1 d .
N1 N 0.3398(3) 0.7372(2) 0.2249(2) 0.0162(5) Uani 1 1 d .
H30B H -0.003(5) 0.862(3) -0.063(3) 0.024 Uiso 1 1 d D
H30A H -0.133(4) 0.753(3) -0.083(2) 0.024 Uiso 1 1 d D
H31 H -0.061(5) 0.704(4) 0.2174(18) 0.024 Uiso 1 1 d D
C2 C 0.3772(4) 0.6337(3) 0.2480(2) 0.0193(6) Uani 1 1 d .
C3 C 0.5187(5) 0.6494(3) 0.3412(3) 0.0293(7) Uani 1 1 d .
H3 H 0.5424 0.5744 0.3562 0.035 Uiso 1 1 calc R
C4 C 0.6242(5) 0.7771(4) 0.4113(3) 0.0368(9) Uani 1 1 d .
H4 H 0.7232 0.7908 0.4746 0.044 Uiso 1 1 calc R
C5 C 0.5843(5) 0.8849(3) 0.3887(3) 0.0300(7) Uani 1 1 d .
H5 H 0.6535 0.9729 0.4369 0.036 Uiso 1 1 calc R
C6 C 0.4406(4) 0.8611(3) 0.2938(2) 0.0187(6) Uani 1 1 d .
C12 C 0.2584(4) 0.4971(3) 0.1665(2) 0.0189(6) Uani 1 1 d .
O13 O 0.2950(3) 0.4007(2) 0.1858(2) 0.0309(5) Uani 1 1 d .
O14 O 0.1321(3) 0.49237(19) 0.08420(17) 0.0177(4) Uani 1 1 d .
C16 C 0.3839(4) 0.9672(3) 0.2561(2) 0.0181(6) Uani 1 1 d .
O17 O 0.2532(3) 0.9345(2) 0.17007(17) 0.0204(4) Uani 1 1 d .
N18 N 0.4807(4) 1.0935(2) 0.3177(2) 0.0208(5) Uani 1 1 d .
H18 H 0.5679 1.1108 0.3801 0.025 Uiso 1 1 calc R
C19 C 0.4450(5) 1.2041(3) 0.2837(3) 0.0229(6) Uani 1 1 d .
H19A H 0.4850 1.2839 0.3505 0.028 Uiso 1 1 calc R
H19B H 0.3135 1.1809 0.2471 0.028 Uiso 1 1 calc R
N21 N 0.7258(3) 1.2855(2) 0.0560(2) 0.0168(5) Uani 1 1 d .
C22 C 0.7899(4) 1.3617(3) 0.1637(3) 0.0214(6) Uani 1 1 d .
H22 H 0.8998 1.4339 0.1892 0.026 Uiso 1 1 calc R
C23 C 0.7034(4) 1.3401(3) 0.2399(3) 0.0230(6) Uani 1 1 d .
H23 H 0.7533 1.3966 0.3155 0.028 Uiso 1 1 calc R
C24 C 0.5431(4) 1.2348(3) 0.2040(2) 0.0183(6) Uani 1 1 d .
C25 C 0.4753(4) 1.1567(3) 0.0919(2) 0.0188(6) Uani 1 1 d .
H25 H 0.3648 1.0847 0.0640 0.023 Uiso 1 1 calc R
C26 C 0.5697(4) 1.1846(3) 0.0217(2) 0.0177(5) Uani 1 1 d .
H26 H 0.5220 1.1299 -0.0544 0.021 Uiso 1 1 calc R
O30 O -0.0508(3) 0.8144(2) -0.03001(18) 0.0207(4) Uani 1 1 d D
O31 O -0.1008(3) 0.6999(3) 0.1534(2) 0.0301(5) Uani 1 1 d D
C32 C -0.2928(5) 0.6537(4) 0.1077(3) 0.0300(7) Uani 1 1 d .
H32A H -0.3294 0.6495 0.0296 0.045 Uiso 1 1 calc R
H32B H -0.3403 0.7147 0.1501 0.045 Uiso 1 1 calc R
H32C H -0.3409 0.5649 0.1121 0.045 Uiso 1 1 calc R
N33 N 0.8965(5) 0.2409(4) 0.5754(3) 0.0493(9) Uani 1 1 d .
O34 O 0.8137(9) 0.2371(4) 0.4858(4) 0.149(3) Uani 1 1 d .
O35 O 0.8793(7) 0.1377(4) 0.5992(3) 0.0902(15) Uani 1 1 d .
O36 O 1.0101(6) 0.3436(3) 0.6490(3) 0.0781(14) Uani 1 1 d .
C40 C 0.9173(5) 0.0403(4) 0.2412(3) 0.0358(8) Uani 1 1 d .
H40A H 1.0444 0.0544 0.2792 0.054 Uiso 1 1 calc R
H40B H 0.8404 -0.0356 0.2527 0.054 Uiso 1 1 calc R
H40C H 0.8887 0.1200 0.2717 0.054 Uiso 1 1 calc R
O41 O 0.8860(3) 0.0143(2) 0.1244(2) 0.0290(5) Uani 1 1 d .
H41 H 0.9302 -0.0438 0.1010 0.035 Uiso 1 1 calc R
C42 C 0.8163(9) 0.5762(7) 0.5744(5) 0.0719(16) Uani 1 1 d .
H42A H 0.9136 0.6076 0.5457 0.108 Uiso 1 1 calc R
H42B H 0.8625 0.5459 0.6364 0.108 Uiso 1 1 calc R
H42C H 0.7720 0.6489 0.6008 0.108 Uiso 1 1 calc R
O43 O 0.6950(12) 0.4859(6) 0.5015(4) 0.140(3) Uani 1 1 d .
H43 H 0.7017 0.4888 0.4392 0.168 Uiso 1 1 calc R
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
O31 Cd1 N21 167.59(9) . 2_675
O31 Cd1 O30 82.27(10) . .
N21 Cd1 O30 85.37(9) 2_675 .
O31 Cd1 N1 92.15(10) . .
N21 Cd1 N1 97.93(10) 2_675 .
O30 Cd1 N1 139.20(8) . .
O31 Cd1 O14 93.00(9) . .
N21 Cd1 O14 97.39(8) 2_675 .
O30 Cd1 O14 151.66(7) . .
N1 Cd1 O14 68.59(8) . .
O31 Cd1 O14 86.22(10) . 2_565
N21 Cd1 O14 91.11(9) 2_675 2_565
O30 Cd1 O14 82.47(9) . 2_565
N1 Cd1 O14 137.72(8) . 2_565
O14 Cd1 O14 69.32(9) . 2_565
O31 Cd1 O17 86.63(9) . .
N21 Cd1 O17 90.73(8) 2_675 .
O30 Cd1 O17 72.66(9) . .
N1 Cd1 O17 66.66(8) . .
O14 Cd1 O17 135.20(8) . .
O14 Cd1 O17 154.82(7) 2_565 .
C2 N1 C6 119.4(3) . .
C2 N1 Cd1 118.67(19) . .
C6 N1 Cd1 121.89(19) . .
N1 C2 C3 122.3(3) . .
N1 C2 C12 116.5(3) . .
C3 C2 C12 121.2(3) . .
C4 C3 C2 118.3(3) . .
C4 C3 H3 120.8 . .
C2 C3 H3 120.8 . .
C3 C4 C5 119.6(3) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C5 C6 118.6(3) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
N1 C6 C5 121.7(3) . .
N1 C6 C16 113.3(3) . .
C5 C6 C16 125.0(3) . .
O13 C12 O14 126.2(3) . .
O13 C12 C2 116.9(3) . .
O14 C12 C2 116.9(3) . .
C12 O14 Cd1 119.25(18) . .
C12 O14 Cd1 130.06(19) . 2_565
Cd1 O14 Cd1 110.68(9) . 2_565
O17 C16 N18 123.3(3) . .
O17 C16 C6 119.5(3) . .
N18 C16 C6 117.3(3) . .
C16 O17 Cd1 118.62(18) . .
C16 N18 C19 121.5(3) . .
C16 N18 H18 119.2 . .
C19 N18 H18 119.2 . .
N18 C19 C24 111.1(2) . .
N18 C19 H19A 109.4 . .
C24 C19 H19A 109.4 . .
N18 C19 H19B 109.4 . .
C24 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
C22 N21 C26 117.3(3) . .
C22 N21 Cd1 121.7(2) . 2_675
C26 N21 Cd1 120.24(19) . 2_675
N21 C22 C23 123.2(3) . .
N21 C22 H22 118.4 . .
C23 C22 H22 118.4 . .
C24 C23 C22 119.1(3) . .
C24 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
C23 C24 C25 117.7(3) . .
C23 C24 C19 121.6(3) . .
C25 C24 C19 120.7(3) . .
C26 C25 C24 119.6(3) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
N21 C26 C25 123.1(3) . .
N21 C26 H26 118.5 . .
C25 C26 H26 118.5 . .
Cd1 O30 H30B 121(3) . .
Cd1 O30 H30A 102(3) . .
H30B O30 H30A 103(4) . .
C32 O31 Cd1 128.2(2) . .
C32 O31 H31 115(3) . .
Cd1 O31 H31 113(3) . .
O31 C32 H32A 109.5 . .
O31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O34 N33 O35 120.2(4) . .
O34 N33 O36 124.2(5) . .
O35 N33 O36 115.5(4) . .
O41 C40 H40A 109.5 . .
O41 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O41 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C40 O41 H41 109.5 . .
O43 C42 H42A 109.5 . .
O43 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
O43 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C42 O43 H43 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O31 2.289(3) .
Cd1 N21 2.315(3) 2_675
Cd1 O30 2.346(2) .
Cd1 N1 2.361(3) .
Cd1 O14 2.409(3) .
Cd1 O14 2.412(2) 2_565
Cd1 O17 2.467(3) .
N1 C2 1.337(4) .
N1 C6 1.346(4) .
C2 C3 1.393(4) .
C2 C12 1.516(4) .
C3 C4 1.386(5) .
C3 H3 0.9500 .
C4 C5 1.388(5) .
C4 H4 0.9500 .
C5 C6 1.393(5) .
C5 H5 0.9500 .
C6 C16 1.507(4) .
C12 O13 1.240(4) .
C12 O14 1.270(4) .
O14 Cd1 2.412(2) 2_565
C16 O17 1.240(4) .
C16 N18 1.336(4) .
N18 C19 1.468(4) .
N18 H18 0.8800 .
C19 C24 1.515(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
N21 C22 1.342(4) .
N21 C26 1.343(4) .
N21 Cd1 2.315(3) 2_675
C22 C23 1.390(4) .
C22 H22 0.9500 .
C23 C24 1.388(4) .
C23 H23 0.9500 .
C24 C25 1.392(4) .
C25 C26 1.380(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
O30 H30B 0.839(19) .
O30 H30A 0.832(19) .
O31 C32 1.424(4) .
O31 H31 0.809(18) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
N33 O34 1.185(5) .
N33 O35 1.238(6) .
N33 O36 1.246(5) .
C40 O41 1.431(4) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
O41 H41 0.8400 .
C42 O43 1.201(8) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
O43 H43 0.8400 .
