#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/00/1500027.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_1500027
loop_
_publ_author_name
'Carmen R. Maldonado'
'Miguel Quirós'
'Juan M. Salas'
'Antonio Rodríguez-Diéguez'
_publ_contact_author_address
;
     Departamento de Química Inorgánica
     Facultad de Ciencias
     Universidad de Granada
     18071 Granada
     SPAIN
;
_publ_contact_author_email       mquiros@ugr.es
_publ_contact_author_fax         34-58-248526
_publ_contact_author_name        'Miguel Quirós'
_publ_contact_author_phone       34-58-240441
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              1553
_journal_page_last               1558
_journal_paper_doi               10.1016/j.ica.2008.07.029
_journal_volume                  362
_journal_year                    2009
_chemical_formula_sum            'C12 H24 Cd N10 O10'
_chemical_formula_weight         580.81
_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   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.722(1)
_cell_angle_beta                 80.977(1)
_cell_angle_gamma                65.012(1)
_cell_formula_units_Z            1
_cell_length_a                   7.7334(5)
_cell_length_b                   7.8437(5)
_cell_length_c                   9.9055(6)
_cell_measurement_reflns_used    5091
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.9
_cell_volume                     526.84(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'φ and ω 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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6126
_diffrn_reflns_theta_full        26.70
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0.1
_diffrn_standards_number         202
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2384
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0242
_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)+(0.0300P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                2371
_reflns_number_total             2384
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cdax.cif
_cod_data_source_block           cdax
_cod_database_code               1500027
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.5000 0.5000 0.5000 0.01314(8) Uani 1 2 d S . .
O1W O 0.7203(2) 0.1978(2) 0.51160(16) 0.0185(3) Uani 1 1 d D . .
H11W H 0.816(3) 0.174(4) 0.453(2) 0.022 Uiso 1 1 d D . .
H12W H 0.765(4) 0.139(4) 0.5908(16) 0.022 Uiso 1 1 d D . .
O2W O 0.2685(2) 0.4117(2) 0.45818(16) 0.0190(3) Uani 1 1 d D . .
H21W H 0.217(4) 0.367(4) 0.5322(18) 0.023 Uiso 1 1 d D . .
H22W H 0.177(3) 0.503(3) 0.414(3) 0.023 Uiso 1 1 d D . .
O3W O 0.5736(2) 0.5841(2) 0.26680(16) 0.0189(3) Uani 1 1 d D . .
H31W H 0.669(3) 0.501(3) 0.229(3) 0.023 Uiso 1 1 d D . .
H32W H 0.508(3) 0.673(3) 0.203(2) 0.023 Uiso 1 1 d D . .
N1 N 1.1310(2) 0.0278(2) 0.23502(18) 0.0151(3) Uani 1 1 d . . .
N2 N 0.9733(2) 0.1643(2) 0.27556(19) 0.0167(4) Uani 1 1 d . . .
N3 N 0.8799(2) 0.2987(2) 0.16454(18) 0.0150(3) Uani 1 1 d . . .
C3A C 0.9868(3) 0.2402(3) 0.0522(2) 0.0122(4) Uani 1 1 d . . .
N4 N 0.9558(2) 0.3260(2) -0.08542(18) 0.0123(3) Uani 1 1 d . . .
C4 C 0.7871(3) 0.5040(3) -0.1258(2) 0.0161(4) Uani 1 1 d . . .
H41 H 0.8257 0.5932 -0.1988 0.019 Uiso 1 1 d R . .
H42 H 0.7298 0.5628 -0.0443 0.019 Uiso 1 1 d R . .
H43 H 0.6934 0.4748 -0.1613 0.019 Uiso 1 1 d R . .
C5 C 1.0816(3) 0.2410(3) -0.1869(2) 0.0130(4) Uani 1 1 d . . .
O5 O 1.0543(2) 0.3114(2) -0.31147(15) 0.0155(3) Uani 1 1 d . . .
N6 N 1.2414(2) 0.0726(2) -0.14511(18) 0.0126(3) Uani 1 1 d . . .
C6 C 1.3774(3) -0.0132(3) -0.2560(2) 0.0172(4) Uani 1 1 d . . .
H61 H 1.3088 0.0148 -0.3393 0.021 Uiso 1 1 d R . .
H62 H 1.4398 -0.1526 -0.2237 0.021 Uiso 1 1 d R . .
H63 H 1.4742 0.0410 -0.2787 0.021 Uiso 1 1 d R . .
C7 C 1.2841(3) -0.0221(3) -0.0063(2) 0.0130(4) Uani 1 1 d . . .
O7 O 1.4282(2) -0.1706(2) 0.01954(16) 0.0162(3) Uani 1 1 d . . .
C7A C 1.1435(3) 0.0722(3) 0.0929(2) 0.0127(4) 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'
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
_geom_angle_publ_flag
O1W Cd O1W 180.00(8) . 2_666 ?
O1W Cd O3W 92.14(5) . . ?
O1W Cd O3W 87.86(5) 2_666 . ?
O1W Cd O3W 87.86(5) . 2_666 ?
O1W Cd O3W 92.14(5) 2_666 2_666 ?
O3W Cd O3W 180.0 . 2_666 ?
O1W Cd O2W 89.08(6) . 2_666 ?
O1W Cd O2W 90.92(6) 2_666 2_666 ?
O3W Cd O2W 87.32(6) . 2_666 ?
O3W Cd O2W 92.68(6) 2_666 2_666 ?
O1W Cd O2W 90.92(6) . . ?
O1W Cd O2W 89.08(6) 2_666 . ?
O3W Cd O2W 92.68(6) . . ?
O3W Cd O2W 87.32(6) 2_666 . ?
O2W Cd O2W 180.00(3) 2_666 . ?
Cd O1W H11W 119.8(19) . . ?
Cd O1W H12W 116.3(19) . . ?
H11W O1W H12W 106(3) . . ?
Cd O2W H21W 113.1(19) . . ?
Cd O2W H22W 113.9(19) . . ?
H21W O2W H22W 106(3) . . ?
Cd O3W H31W 117.7(19) . . ?
Cd O3W H32W 131(2) . . ?
H31W O3W H32W 109(3) . . ?
N2 N1 C7A 106.37(16) . . ?
N1 N2 N3 111.95(16) . . ?
C3A N3 N2 104.90(16) . . ?
N3 C3A N4 128.04(17) . . ?
N3 C3A C7A 109.66(18) . . ?
N4 C3A C7A 122.30(18) . . ?
C5 N4 C3A 119.33(16) . . ?
C5 N4 C4 119.49(16) . . ?
C3A N4 C4 121.15(17) . . ?
N4 C4 H41 109.4 . . ?
N4 C4 H42 109.4 . . ?
H41 C4 H42 109.5 . . ?
N4 C4 H43 109.6 . . ?
H41 C4 H43 109.5 . . ?
H42 C4 H43 109.5 . . ?
O5 C5 N4 120.81(17) . . ?
O5 C5 N6 121.08(18) . . ?
N4 C5 N6 118.11(17) . . ?
C5 N6 C7 125.76(17) . . ?
C5 N6 C6 117.16(17) . . ?
C7 N6 C6 117.08(16) . . ?
N6 C6 H61 109.5 . . ?
N6 C6 H62 109.5 . . ?
H61 C6 H62 109.5 . . ?
N6 C6 H63 109.4 . . ?
H61 C6 H63 109.5 . . ?
H62 C6 H63 109.5 . . ?
O7 C7 N6 120.74(18) . . ?
O7 C7 C7A 126.59(19) . . ?
N6 C7 C7A 112.67(16) . . ?
N1 C7A C3A 107.13(17) . . ?
N1 C7A C7 131.08(17) . . ?
C3A C7A C7 121.78(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd O1W 2.2472(14) . ?
Cd O1W 2.2473(14) 2_666 ?
Cd O3W 2.2910(16) . ?
Cd O3W 2.2910(16) 2_666 ?
Cd O2W 2.2974(15) 2_666 ?
Cd O2W 2.2974(15) . ?
O1W H11W 0.852(10) . ?
O1W H12W 0.849(10) . ?
O2W H21W 0.848(10) . ?
O2W H22W 0.851(10) . ?
O3W H31W 0.859(10) . ?
O3W H32W 0.850(10) . ?
N1 N2 1.323(2) . ?
N1 C7A 1.362(3) . ?
N2 N3 1.370(2) . ?
N3 C3A 1.333(3) . ?
C3A N4 1.372(3) . ?
C3A C7A 1.382(3) . ?
N4 C5 1.370(3) . ?
N4 C4 1.470(2) . ?
C4 H41 0.9801 . ?
C4 H42 0.9800 . ?
C4 H43 0.9800 . ?
C5 O5 1.232(2) . ?
C5 N6 1.399(2) . ?
N6 C7 1.408(3) . ?
N6 C6 1.473(3) . ?
C6 H61 0.9800 . ?
C6 H62 0.9800 . ?
C6 H63 0.9800 . ?
C7 O7 1.229(2) . ?
C7 C7A 1.428(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11W N2 0.852(10) 1.969(13) 2.792(2) 162(3) .
O1W H12W N1 0.849(10) 1.940(11) 2.783(2) 172(3) 2_756
O2W H21W O5 0.848(10) 1.921(11) 2.757(2) 168(3) 1_456
O2W H22W O5 0.851(10) 1.994(11) 2.839(2) 171(3) 2_665
O3W H31W N3 0.859(10) 1.889(11) 2.744(2) 174(3) .
O3W H32W O7 0.850(10) 1.953(13) 2.771(2) 161(3) 1_465
