#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:49:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179265 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/85/4318593.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_4318593
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            'C8 H10 Cd3 N0 O10'
_chemical_formula_weight         603.36
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            4
_cell_length_a                   10.7106(4)
_cell_length_b                   6.8922(3)
_cell_length_c                   17.0335(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1257.41(8)
_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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4688
_diffrn_reflns_theta_max         23.37
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    5.078
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.654174
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    3.187
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0043(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         906
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_obs          0.0207
_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)+(0.0237P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0522
_refine_ls_wR_factor_obs         0.0501
_reflns_number_observed          765
_reflns_number_total             906
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020333s_6.cif
_cod_data_source_block           sad1
_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^)+(0.0237P)^2^+0.0000P] 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^)+(0.0237P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4318593
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cd1 Cd 0.16424(3) 0.01366(4) 0.46581(2) 0.0161(2) Uani 1 d . .
Cd2 Cd 0.5000 0.0000 0.5000 0.0163(2) Uani 1 d S .
O1 O 0.2370(3) 0.0693(4) 0.3428(2) 0.0314(8) Uani 1 d . .
O2 O -0.0449(3) 0.0753(4) 0.4263(2) 0.0253(7) Uani 1 d . .
O3 O 0.3892(3) 0.2024(4) 0.4135(2) 0.0235(7) Uani 1 d . .
O4 O 0.4323(3) 0.1248(4) 0.6191(2) 0.0322(8) Uani 1 d . .
O5 O 0.3238(2) -0.1767(4) 0.5131(2) 0.0173(6) Uani 1 d D .
H10 H 0.3258(45) -0.1887(73) 0.5709(7) 0.058(17) Uiso 1 d D .
C1 C -0.0801(3) 0.1972(6) 0.3745(2) 0.0204(10) Uani 1 d . .
C2 C 0.3399(4) 0.1526(6) 0.3475(3) 0.0207(10) Uani 1 d . .
C3 C 0.4097(4) 0.2039(7) 0.2737(2) 0.0194(10) Uani 1 d . .
H1 H 0.4960(38) 0.1715(52) 0.2805(20) 0.015(10) Uiso 1 d . .
H2 H 0.4163(33) 0.3343(64) 0.2722(23) 0.025(12) Uiso 1 d . .
C4 C 0.3566(4) 0.1182(7) 0.1990(3) 0.0219(10) Uani 1 d . .
H3 H 0.2693(48) 0.1513(77) 0.1939(27) 0.052(16) Uiso 1 d . .
H4 H 0.3716(38) -0.0196(59) 0.1997(28) 0.027(13) 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 O5 98.52(10) . 8_665 ?
O1 Cd1 O5 99.46(11) . . ?
O5 Cd1 O5 111.60(9) 8_665 . ?
O1 Cd1 O2 164.86(11) . 5_556 ?
O5 Cd1 O2 89.92(10) 8_665 5_556 ?
O5 Cd1 O2 88.95(10) . 5_556 ?
O1 Cd1 O2 91.83(10) . . ?
O5 Cd1 O2 89.17(10) 8_665 . ?
O5 Cd1 O2 154.32(10) . . ?
O2 Cd1 O2 75.66(10) 5_556 . ?
O1 Cd1 O3 83.66(10) . 8_655 ?
O5 Cd1 O3 169.19(9) 8_665 8_655 ?
O5 Cd1 O3 78.28(10) . 8_655 ?
O2 Cd1 O3 85.78(10) 5_556 8_655 ?
O2 Cd1 O3 80.16(10) . 8_655 ?
O5 Cd2 O5 180.0 5_656 . ?
O5 Cd2 O4 81.52(10) 5_656 5_656 ?
O5 Cd2 O4 98.48(10) . 5_656 ?
O5 Cd2 O4 98.48(10) 5_656 . ?
O5 Cd2 O4 81.51(10) . . ?
O4 Cd2 O4 180.0 5_656 . ?
O5 Cd2 O3 92.30(9) 5_656 . ?
O5 Cd2 O3 87.71(9) . . ?
O4 Cd2 O3 80.18(10) 5_656 . ?
O4 Cd2 O3 99.82(10) . . ?
O5 Cd2 O3 87.70(9) 5_656 5_656 ?
O5 Cd2 O3 92.29(9) . 5_656 ?
O4 Cd2 O3 99.82(10) 5_656 5_656 ?
O4 Cd2 O3 80.18(10) . 5_656 ?
O3 Cd2 O3 179.999(1) . 5_656 ?
C2 O1 Cd1 108.8(3) . . ?
C1 O2 Cd1 124.0(2) . 5_556 ?
C1 O2 Cd1 126.3(2) . . ?
Cd1 O2 Cd1 104.33(10) 5_556 . ?
C2 O3 Cd2 126.6(2) . . ?
C2 O3 Cd1 117.7(2) . 8_665 ?
Cd2 O3 Cd1 114.78(11) . 8_665 ?
C1 O4 Cd2 118.5(3) 4_556 . ?
Cd2 O5 Cd1 115.00(11) . 8_655 ?
Cd2 O5 Cd1 106.21(10) . . ?
Cd1 O5 Cd1 116.82(11) 8_655 . ?
Cd2 O5 H10 97.2(30) . . ?
Cd1 O5 H10 105.7(30) 8_655 . ?
Cd1 O5 H10 114.3(28) . . ?
O4 C1 O2 124.1(4) 4_456 . ?
O4 C1 C4 118.3(4) 4_456 6_556 ?
O2 C1 C4 117.6(4) . 6_556 ?
O1 C2 O3 122.8(4) . . ?
O1 C2 C3 119.6(4) . . ?
O3 C2 C3 117.6(4) . . ?
C2 C3 C4 115.1(4) . . ?
C2 C3 H1 108.8(22) . . ?
C4 C3 H1 112.0(22) . . ?
C2 C3 H2 107.2(25) . . ?
C4 C3 H2 113.3(25) . . ?
H1 C3 H2 99.2(30) . . ?
C3 C4 C1 112.6(3) . 6_656 ?
C3 C4 H3 110.2(28) . . ?
C1 C4 H3 105.8(29) 6_656 . ?
C3 C4 H4 108.2(29) . . ?
C1 C4 H4 106.8(28) 6_656 . ?
H3 C4 H4 113.3(40) . . ?
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 2.267(3) . ?
Cd1 O5 2.284(3) 8_665 ?
Cd1 O5 2.300(3) . ?
Cd1 O2 2.321(3) 5_556 ?
Cd1 O2 2.377(3) . ?
Cd1 O3 2.393(3) 8_655 ?
Cd2 O5 2.257(3) 5_656 ?
Cd2 O5 2.257(3) . ?
Cd2 O4 2.319(3) 5_656 ?
Cd2 O4 2.319(3) . ?
Cd2 O3 2.351(3) . ?
Cd2 O3 2.351(3) 5_656 ?
O1 C2 1.246(5) . ?
O2 C1 1.275(5) . ?
O2 Cd1 2.321(3) 5_556 ?
O3 C2 1.288(5) . ?
O3 Cd1 2.393(3) 8_665 ?
O4 C1 1.239(5) 4_556 ?
O5 Cd1 2.284(3) 8_655 ?
O5 H10 0.988(11) . ?
C1 O4 1.239(5) 4_456 ?
C1 C4 1.524(6) 6_556 ?
C2 C3 1.505(6) . ?
C3 C4 1.514(6) . ?
C3 H1 0.96(4) . ?
C3 H2 0.90(4) . ?
C4 C1 1.524(6) 6_656 ?
C4 H3 0.97(5) . ?
C4 H4 0.96(4) . ?
