#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:47:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179596 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/60/4506043.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_4506043
loop_
_publ_author_name
'Singh, Devendra'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Metal(II) Complexes Derived from Conformation Flexible Cyclic Imide
 Tethered Carboxylic Acids: Syntheses, Supramolecular Structures, and
 Molecular Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2109
_journal_paper_doi               10.1021/cg300113f
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C42 H46 Cd N4 O10'
_chemical_formula_weight         879.24
_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                112.863(2)
_cell_angle_beta                 94.311(2)
_cell_angle_gamma                100.602(2)
_cell_formula_units_Z            1
_cell_length_a                   5.5386(2)
_cell_length_b                   13.1183(4)
_cell_length_c                   15.2664(5)
_cell_measurement_reflns_used    6929
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.07
_cell_measurement_theta_min      2.69
_cell_volume                     991.36(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      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7557
_diffrn_reflns_theta_full        22.11
_diffrn_reflns_theta_max         22.11
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0293
_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)+(0.0472P)²+0.3267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                2368
_reflns_number_total             2399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300113f_si_005.cif
_cod_data_source_block           dev
_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.

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               4506043
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 0.0000 1.0000 0.0000 0.03101(15) Uani 1 2 d S
O1 O 0.2664(3) 0.97639(16) 0.10817(14) 0.0363(5) Uani 1 1 d .
O2 O 0.0148(4) 0.9818(2) 0.21595(17) 0.0540(6) Uani 1 1 d .
O5 O 0.2428(5) 0.93620(19) -0.11787(17) 0.0410(5) Uani 1 1 d .
O4 O 0.8599(5) 0.5752(2) 0.29013(18) 0.0595(6) Uani 1 1 d .
O3 O 0.2753(4) 0.66651(19) 0.48481(17) 0.0524(6) Uani 1 1 d .
N2 N -0.1885(4) 0.80405(19) -0.04421(17) 0.0375(6) Uani 1 1 d .
N1 N 0.5948(5) 0.6498(2) 0.39506(18) 0.0391(6) Uani 1 1 d .
C16 C 0.2525(6) 0.7932(2) 0.2158(2) 0.0395(7) Uani 1 1 d .
H16B H 0.1017 0.7951 0.2443 0.047 Uiso 1 1 calc R
H16A H 0.2058 0.7456 0.1474 0.047 Uiso 1 1 calc R
C2 C 0.3796(5) 0.9137(2) 0.2304(2) 0.0344(7) Uani 1 1 d .
H2 H 0.5280 0.9098 0.1992 0.041 Uiso 1 1 calc R
C1 C 0.2063(5) 0.9610(2) 0.1824(2) 0.0347(7) Uani 1 1 d .
C17 C -0.0722(6) 0.7250(3) -0.0946(2) 0.0476(8) Uani 1 1 d .
H17 H 0.0703 0.7484 -0.1168 0.057 Uiso 1 1 calc R
C18 C -0.1500(7) 0.6117(3) -0.1154(3) 0.0550(9) Uani 1 1 d .
H18 H -0.0630 0.5598 -0.1510 0.066 Uiso 1 1 calc R
C19 C -0.3591(7) 0.5766(3) -0.0825(3) 0.0576(9) Uani 1 1 d .
H19 H -0.4158 0.5004 -0.0946 0.069 Uiso 1 1 calc R
C20 C -0.4829(7) 0.6558(3) -0.0316(3) 0.0607(10) Uani 1 1 d .
H20 H -0.6264 0.6341 -0.0091 0.073 Uiso 1 1 calc R
C21 C -0.3929(6) 0.7680(3) -0.0140(2) 0.0479(8) Uani 1 1 d .
H21 H -0.4789 0.8211 0.0206 0.058 Uiso 1 1 calc R
C3 C 0.4623(6) 0.9883(2) 0.3370(2) 0.0411(7) Uani 1 1 d .
H3A H 0.3173 0.9959 0.3688 0.049 Uiso 1 1 calc R
H3B H 0.5497 1.0635 0.3456 0.049 Uiso 1 1 calc R
C4 C 0.6327(6) 0.9373(2) 0.3830(2) 0.0392(7) Uani 1 1 d .
H4B H 0.7846 0.9363 0.3552 0.047 Uiso 1 1 calc R
H4A H 0.6774 0.9847 0.4515 0.047 Uiso 1 1 calc R
C15 C 0.4214(6) 0.7424(2) 0.2609(2) 0.0405(7) Uani 1 1 d .
H15A H 0.5651 0.7340 0.2284 0.049 Uiso 1 1 calc R
H15B H 0.3330 0.6673 0.2526 0.049 Uiso 1 1 calc R
C12 C 0.5600(7) 0.3451(3) 0.2843(3) 0.0548(9) Uani 1 1 d .
H12 H 0.6847 0.3275 0.2473 0.066 Uiso 1 1 calc R
C13 C 0.5415(6) 0.4561(3) 0.3324(2) 0.0408(7) Uani 1 1 d .
C11 C 0.3873(8) 0.2619(3) 0.2932(3) 0.0636(10) Uani 1 1 d .
H11 H 0.3950 0.1863 0.2614 0.076 Uiso 1 1 calc R
C10 C 0.2030(7) 0.2871(3) 0.3479(3) 0.0607(10) Uani 1 1 d .
H10 H 0.0880 0.2283 0.3518 0.073 Uiso 1 1 calc R
C9 C 0.1848(6) 0.3988(3) 0.3977(2) 0.0511(8) Uani 1 1 d .
H9 H 0.0614 0.4161 0.4354 0.061 Uiso 1 1 calc R
C8 C 0.3583(6) 0.4827(2) 0.3886(2) 0.0389(7) Uani 1 1 d .
C6 C 0.6863(6) 0.7699(2) 0.4155(2) 0.0417(7) Uani 1 1 d .
H6A H 0.8451 0.7797 0.3935 0.050 Uiso 1 1 calc R
H6B H 0.7141 0.8139 0.4847 0.050 Uiso 1 1 calc R
C5 C 0.5084(5) 0.8166(2) 0.3679(2) 0.0349(7) Uani 1 1 d .
H5 H 0.3614 0.8200 0.4000 0.042 Uiso 1 1 calc R
C7 C 0.3917(6) 0.6086(3) 0.4310(2) 0.0404(7) Uani 1 1 d .
C14 C 0.6912(6) 0.5623(3) 0.3338(2) 0.0427(7) Uani 1 1 d .
H5A H 0.379(7) 0.960(3) -0.109(2) 0.034(10) Uiso 1 1 d .
H5B H 0.177(7) 0.963(3) -0.151(3) 0.061(13) Uiso 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'
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
O1 Cd1 O1 180.000(1) . 2_575
O1 Cd1 O5 90.77(8) . .
O1 Cd1 O5 89.23(8) 2_575 .
O1 Cd1 O5 89.23(8) . 2_575
O1 Cd1 O5 90.77(8) 2_575 2_575
O5 Cd1 O5 180.00(12) . 2_575
O1 Cd1 N2 84.19(7) . .
O1 Cd1 N2 95.81(8) 2_575 .
O5 Cd1 N2 86.40(8) . .
O5 Cd1 N2 93.60(8) 2_575 .
O1 Cd1 N2 95.81(8) . 2_575
O1 Cd1 N2 84.19(7) 2_575 2_575
O5 Cd1 N2 93.60(8) . 2_575
O5 Cd1 N2 86.40(8) 2_575 2_575
N2 Cd1 N2 180.000(1) . 2_575
C1 O1 Cd1 124.55(17) . .
Cd1 O5 H5A 121(2) . .
Cd1 O5 H5B 92(3) . .
H5A O5 H5B 108(4) . .
C21 N2 C17 116.7(3) . .
C21 N2 Cd1 123.96(19) . .
C17 N2 Cd1 119.05(19) . .
C14 N1 C7 111.9(2) . .
C14 N1 C6 124.1(2) . .
C7 N1 C6 123.8(2) . .
C15 C16 C2 111.5(2) . .
C15 C16 H16B 109.3 . .
C2 C16 H16B 109.3 . .
C15 C16 H16A 109.3 . .
C2 C16 H16A 109.3 . .
H16B C16 H16A 108.0 . .
C3 C2 C1 112.4(2) . .
C3 C2 C16 109.9(2) . .
C1 C2 C16 109.9(2) . .
C3 C2 H2 108.2 . .
C1 C2 H2 108.2 . .
C16 C2 H2 108.2 . .
O2 C1 O1 123.6(3) . .
O2 C1 C2 119.0(2) . .
O1 C1 C2 117.5(2) . .
N2 C17 C18 123.9(3) . .
N2 C17 H17 118.0 . .
C18 C17 H17 118.0 . .
C17 C18 C19 118.5(3) . .
C17 C18 H18 120.8 . .
C19 C18 H18 120.8 . .
C20 C19 C18 118.7(3) . .
C20 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
C19 C20 C21 119.3(3) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
N2 C21 C20 123.0(3) . .
N2 C21 H21 118.5 . .
C20 C21 H21 118.5 . .
C2 C3 C4 110.9(2) . .
C2 C3 H3A 109.5 . .
C4 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
C5 C4 C3 111.7(2) . .
C5 C4 H4B 109.3 . .
C3 C4 H4B 109.3 . .
C5 C4 H4A 109.3 . .
C3 C4 H4A 109.3 . .
H4B C4 H4A 107.9 . .
C16 C15 C5 111.4(2) . .
C16 C15 H15A 109.3 . .
C5 C15 H15A 109.3 . .
C16 C15 H15B 109.3 . .
C5 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
C11 C12 C13 117.3(3) . .
C11 C12 H12 121.3 . .
C13 C12 H12 121.3 . .
C12 C13 C8 121.4(3) . .
C12 C13 C14 130.0(3) . .
C8 C13 C14 108.6(3) . .
C12 C11 C10 121.7(3) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C10 C9 121.4(3) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C8 C9 C10 116.9(3) . .
C8 C9 H9 121.5 . .
C10 C9 H9 121.5 . .
C9 C8 C13 121.2(3) . .
C9 C8 C7 130.8(3) . .
C13 C8 C7 108.0(3) . .
N1 C6 C5 113.4(2) . .
N1 C6 H6A 108.9 . .
C5 C6 H6A 108.9 . .
N1 C6 H6B 108.9 . .
C5 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
C15 C5 C4 110.2(2) . .
C15 C5 C6 113.0(2) . .
C4 C5 C6 109.5(2) . .
C15 C5 H5 108.0 . .
C4 C5 H5 108.0 . .
C6 C5 H5 108.0 . .
O3 C7 N1 125.0(3) . .
O3 C7 C8 129.5(3) . .
N1 C7 C8 105.4(2) . .
O4 C14 N1 124.8(3) . .
O4 C14 C13 129.2(3) . .
N1 C14 C13 106.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.2804(19) .
Cd1 O1 2.2804(19) 2_575
Cd1 O5 2.314(2) .
Cd1 O5 2.314(2) 2_575
Cd1 N2 2.390(2) .
Cd1 N2 2.390(2) 2_575
O1 C1 1.282(3) .
O2 C1 1.242(3) .
O5 H5A 0.74(3) .
O5 H5B 0.81(4) .
O4 C14 1.212(4) .
O3 C7 1.201(4) .
N2 C21 1.330(4) .
N2 C17 1.335(4) .
N1 C14 1.394(4) .
N1 C7 1.399(4) .
N1 C6 1.461(4) .
C16 C15 1.512(4) .
C16 C2 1.529(4) .
C16 H16B 0.9700 .
C16 H16A 0.9700 .
C2 C3 1.518(4) .
C2 C1 1.519(4) .
C2 H2 0.9800 .
C17 C18 1.369(5) .
C17 H17 0.9300 .
C18 C19 1.370(5) .
C18 H18 0.9300 .
C19 C20 1.367(5) .
C19 H19 0.9300 .
C20 C21 1.374(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C3 C4 1.526(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.525(4) .
C4 H4B 0.9700 .
C4 H4A 0.9700 .
C15 C5 1.524(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C12 C11 1.369(5) .
C12 C13 1.381(5) .
C12 H12 0.9300 .
C13 C8 1.384(4) .
C13 C14 1.475(4) .
C11 C10 1.373(5) .
C11 H11 0.9300 .
C10 C9 1.391(5) .
C10 H10 0.9300 .
C9 C8 1.380(4) .
C9 H9 0.9300 .
C8 C7 1.490(4) .
C6 C5 1.528(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C5 H5 0.9800 .
