#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:49:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179265 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/85/4318589.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_4318589
loop_
_publ_author_name
'R. Vaidhyanathan'
'Srinivasan Natarajan'
'C. N. R. Rao'
_publ_section_title
;
 Open-Framework Cadmium Succinates of Different Dimensionalities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5226
_journal_page_last               5234
_journal_paper_doi               10.1021/ic020333s
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C10 H20 Cd N6 O8'
_chemical_formula_weight         464.72
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.4194(6)
_cell_length_b                   17.963(2)
_cell_length_c                   24.574(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3275.1(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3238
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.134
_refine_ls_goodness_of_fit_obs   1.139
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_restrained_S_obs      1.139
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_obs          0.0150
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0176P)²+6.6598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0369
_refine_ls_wR_factor_obs         0.0368
_reflns_number_observed          589
_reflns_number_total             597
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020333s_2.cif
_cod_data_source_block           data
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+6.6598P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+6.6598P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4318589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0187(2) 0.0174(2) 0.0137(2) 0.000 0.000 0.000
O1 0.0318(8) 0.0218(8) 0.0283(8) 0.0040(6) -0.0077(7) 0.0010(6)
O2 0.0329(8) 0.0271(8) 0.0267(7) -0.0020(6) 0.0118(6) -0.0015(7)
C1 0.0200(10) 0.0249(11) 0.0205(10) 0.0033(9) 0.0024(8) -0.0009(8)
C2 0.0278(12) 0.0250(11) 0.0324(11) 0.0057(9) -0.0111(10) -0.0031(9)
C10 0.030(2) 0.023(2) 0.024(2) 0.000 0.000 -0.0021(12)
N1 0.062(2) 0.030(2) 0.024(2) 0.000 0.000 -0.0104(14)
N2 0.0631(14) 0.0257(11) 0.0259(11) -0.0013(10) -0.0005(11) -0.0185(10)
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cd1 Cd 0.1250 0.6250 0.1250 0.01659(13) Uani 1 d S .
O1 O -0.0847(2) 0.61553(7) 0.05365(6) 0.0273(3) Uani 1 d . .
O2 O -0.0374(2) 0.51932(8) 0.16999(5) 0.0289(3) Uani 1 d . .
C1 C -0.1163(2) 0.68465(11) 0.05030(8) 0.0218(5) Uani 1 d . .
C2 C -0.2543(3) 0.70927(11) 0.00813(9) 0.0284(5) Uani 1 d . .
H10 H -0.3660(34) 0.7002(16) 0.0256(10) 0.044(8) Uiso 1 d . .
H20 H -0.2328(38) 0.6777(15) -0.0244(10) 0.048(7) Uiso 1 d . .
C10 C -0.1250 0.3750 0.07794(12) 0.0256(7) Uani 1 d S .
N1 N -0.1250 0.3750 0.13124(11) 0.0386(8) Uani 1 d S .
H2 H -0.0469(40) 0.4292(16) 0.0225(12) 0.046(9) Uiso 1 d . .
H1 H -0.1574(34) 0.3353(14) 0.1487(10) 0.038(7) Uiso 1 d . .
N2 N -0.0769(3) 0.43520(12) 0.05057(9) 0.0382(5) Uani 1 d . .
H3 H -0.0350(35) 0.4676(15) 0.0671(10) 0.034(7) Uiso 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
O1 Cd1 O1 83.52(8) 11_454 8_554 ?
O1 Cd1 O1 171.70(7) 11_454 . ?
O1 Cd1 O1 97.09(8) 8_554 . ?
O1 Cd1 O1 97.09(8) 11_454 14_455 ?
O1 Cd1 O1 171.70(7) 8_554 14_455 ?
O1 Cd1 O1 83.51(8) . 14_455 ?
O1 Cd1 O2 86.25(5) 11_454 . ?
O1 Cd1 O2 53.65(5) 8_554 . ?
O1 Cd1 O2 87.47(5) . . ?
O1 Cd1 O2 134.62(4) 14_455 . ?
O1 Cd1 O2 53.65(5) 11_454 14_455 ?
O1 Cd1 O2 86.25(5) 8_554 14_455 ?
O1 Cd1 O2 134.62(4) . 14_455 ?
O1 Cd1 O2 87.47(5) 14_455 14_455 ?
O2 Cd1 O2 127.64(6) . 14_455 ?
O1 Cd1 O2 87.47(5) 11_454 11_454 ?
O1 Cd1 O2 134.62(4) 8_554 11_454 ?
O1 Cd1 O2 86.24(5) . 11_454 ?
O1 Cd1 O2 53.65(5) 14_455 11_454 ?
O2 Cd1 O2 81.49(6) . 11_454 ?
O2 Cd1 O2 122.50(7) 14_455 11_454 ?
O1 Cd1 O2 134.62(4) 11_454 8_554 ?
O1 Cd1 O2 87.47(5) 8_554 8_554 ?
O1 Cd1 O2 53.65(5) . 8_554 ?
O1 Cd1 O2 86.24(5) 14_455 8_554 ?
O2 Cd1 O2 122.50(7) . 8_554 ?
O2 Cd1 O2 81.49(6) 14_455 8_554 ?
O2 Cd1 O2 127.63(6) 11_454 8_554 ?
C1 O1 Cd1 95.73(12) . . ?
C1 O2 Cd1 88.94(11) 8_554 . ?
O2 C1 O1 121.7(2) 8_554 . ?
O2 C1 C2 121.4(2) 8_554 . ?
O1 C1 C2 117.0(2) . . ?
C2 C2 C1 115.5(2) 29_465 . ?
N1 C10 N2 120.57(15) . . ?
N1 C10 N2 120.57(15) . 2_455 ?
N2 C10 N2 118.9(3) . 2_455 ?
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
Cd1 O1 2.3504(14) 11_454 ?
Cd1 O1 2.3505(14) 8_554 ?
Cd1 O1 2.3505(14) . ?
Cd1 O1 2.3505(14) 14_455 ?
Cd1 O2 2.5057(13) . ?
Cd1 O2 2.5057(13) 14_455 ?
Cd1 O2 2.5058(13) 11_454 ?
Cd1 O2 2.5058(13) 8_554 ?
O1 C1 1.266(2) . ?
O2 C1 1.248(2) 8_554 ?
C1 O2 1.248(2) 8_554 ?
C1 C2 1.523(3) . ?
C2 C2 1.518(4) 29_465 ?
C10 N1 1.310(4) . ?
C10 N2 1.323(2) . ?
C10 N2 1.323(2) 2_455 ?
