#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:49:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179265 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/85/4318588.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_4318588
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            'C6 H16 Cd Cl2 N6 O4'
_chemical_formula_weight         419.55
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 106.3300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3741(2)
_cell_length_b                   15.0361(3)
_cell_length_c                   12.53100(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1514.17(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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6130
_diffrn_reflns_theta_max         23.15
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.813
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.598145
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_obs          0.0408
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0647P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1034
_refine_ls_wR_factor_obs         0.0984
_reflns_number_observed          1749
_reflns_number_total             2132
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020333s_1.cif
_cod_data_source_block           sad1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0647P)^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^)+(0.0647P)^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               4318588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.06047(4) 0.60694(3) 0.24495(3) 0.0354(2) Uani 1 d . .
Cl1 Cl -0.0045(2) 0.45380(10) 0.16125(13) 0.0497(4) Uani 1 d . .
Cl2 Cl 0.3219(2) 0.64625(12) 0.19937(14) 0.0581(5) Uani 1 d . .
C1 C -0.2090(6) 0.7181(4) 0.1785(4) 0.0325(12) Uani 1 d . .
C2 C 0.1387(6) 0.6299(4) 0.4751(5) 0.0338(13) Uani 1 d . .
C3 C 0.1727(7) 0.6282(3) 0.6012(5) 0.0371(13) Uani 1 d . .
H10 H 0.2866(7) 0.6090(3) 0.6336(5) 0.045 Uiso 1 calc R .
H20 H 0.1007(7) 0.5839(3) 0.6198(5) 0.045 Uiso 1 calc R .
C4 C -0.3525(7) 0.7839(4) 0.1558(5) 0.0345(13) Uani 1 d . .
O1 O 0.1351(5) 0.5556(3) 0.4263(3) 0.0432(10) Uani 1 d . .
O2 O -0.0809(4) 0.7341(3) 0.1473(3) 0.0474(10) Uani 1 d . .
O3 O -0.2212(4) 0.6476(2) 0.2323(3) 0.0423(10) Uani 1 d . .
O4 O 0.1120(5) 0.7018(2) 0.4219(3) 0.0412(9) Uani 1 d . .
C10 C 0.3555(7) 0.3547(4) 0.4957(5) 0.0377(13) Uani 1 d . .
C20 C -0.0100(7) 0.9158(4) 0.3865(5) 0.0397(14) Uani 1 d . .
N1 N 0.2812(7) 0.4026(3) 0.5539(4) 0.0553(15) Uani 1 d . .
H1 H 0.2136(7) 0.4441(3) 0.5224(4) 0.066 Uiso 1 calc R .
H2 H 0.2996(7) 0.3928(3) 0.6240(4) 0.066 Uiso 1 calc R .
N2 N 0.3293(7) 0.3685(4) 0.3875(4) 0.0568(14) Uani 1 d . .
H3 H 0.2622(7) 0.4097(4) 0.3547(4) 0.068 Uiso 1 calc R .
H4 H 0.3795(7) 0.3362(4) 0.3503(4) 0.068 Uiso 1 calc R .
N3 N 0.4570(6) 0.2888(3) 0.5439(4) 0.061(2) Uani 1 d . .
H5 H 0.4733(6) 0.2779(3) 0.6136(4) 0.073 Uiso 1 calc R .
H6 H 0.5060(6) 0.2572(3) 0.5054(4) 0.073 Uiso 1 calc R .
N4 N 0.1428(6) 0.8950(3) 0.3934(5) 0.060(2) Uani 1 d . .
H7 H 0.2087(6) 0.9342(3) 0.3792(5) 0.071 Uiso 1 calc R .
H8 H 0.1782(6) 0.8420(3) 0.4122(5) 0.071 Uiso 1 calc R .
N5 N -0.0674(7) 0.9967(3) 0.3578(4) 0.065(2) Uani 1 d . .
H9 H -0.0032(7) 1.0367(3) 0.3433(4) 0.078 Uiso 1 calc R .
H10 H -0.1692(7) 1.0093(3) 0.3536(4) 0.078 Uiso 1 calc R .
N6 N -0.1089(6) 0.8541(3) 0.4098(4) 0.0514(13) Uani 1 d . .
H11 H -0.0712(6) 0.8016(3) 0.4291(4) 0.062 Uiso 1 calc R .
H12 H -0.2107(6) 0.8668(3) 0.4057(4) 0.062 Uiso 1 calc R .
H30 H -0.4494(64) 0.7511(31) 0.1218(37) 0.027(13) Uiso 1 d . .
H40 H -0.3712(64) 0.7998(32) 0.2317(42) 0.037(14) 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'
Cl Cl 0.1484 0.1585 '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 O2 136.58(14) . . ?
O1 Cd1 O3 97.98(13) . . ?
O2 Cd1 O3 55.07(12) . . ?
O1 Cd1 Cl2 107.04(10) . . ?
O2 Cd1 Cl2 91.92(9) . . ?
O3 Cd1 Cl2 146.94(10) . . ?
O1 Cd1 Cl1 94.07(10) . . ?
O2 Cd1 Cl1 119.84(11) . . ?
O3 Cd1 Cl1 96.41(9) . . ?
Cl2 Cd1 Cl1 102.85(6) . . ?
O1 Cd1 O4 53.42(12) . . ?
O2 Cd1 O4 86.37(12) . . ?
O3 Cd1 O4 80.74(12) . . ?
Cl2 Cd1 O4 96.96(9) . . ?
Cl1 Cd1 O4 146.01(9) . . ?
O1 Cd1 C1 118.25(14) . . ?
O2 Cd1 C1 27.43(14) . . ?
O3 Cd1 C1 27.72(14) . . ?
Cl2 Cd1 C1 119.23(12) . . ?
Cl1 Cd1 C1 111.52(11) . . ?
O4 Cd1 C1 81.23(13) . . ?
O2 C1 O3 121.5(5) . . ?
O2 C1 C4 120.8(5) . . ?
O3 C1 C4 117.6(5) . . ?
O2 C1 Cd1 60.8(3) . . ?
O3 C1 Cd1 60.9(3) . . ?
C4 C1 Cd1 173.2(4) . . ?
O4 C2 O1 121.6(5) . . ?
O4 C2 C3 121.2(5) . . ?
O1 C2 C3 117.1(5) . . ?
C2 C3 C4 116.1(5) . 4_676 ?
C2 C3 H10 108.3(3) . . ?
C4 C3 H10 108.3(3) 4_676 . ?
C2 C3 H20 108.3(3) . . ?
C4 C3 H20 108.3(3) 4_676 . ?
H10 C3 H20 107.4 . . ?
C1 C4 C3 116.4(5) . 4_575 ?
C1 C4 H30 106.1(29) . . ?
C3 C4 H30 117.4(28) 4_575 . ?
C1 C4 H40 107.1(28) . . ?
C3 C4 H40 106.7(28) 4_575 . ?
H30 C4 H40 101.7(41) . . ?
C2 O1 Cd1 98.2(3) . . ?
C1 O2 Cd1 91.7(3) . . ?
C1 O3 Cd1 91.3(3) . . ?
C2 O4 Cd1 86.7(3) . . ?
N1 C10 N2 121.2(5) . . ?
N1 C10 N3 120.1(5) . . ?
N2 C10 N3 118.7(5) . . ?
N4 C20 N5 121.2(6) . . ?
N4 C20 N6 118.8(5) . . ?
N5 C20 N6 120.0(6) . . ?
C10 N1 H1 120.0(3) . . ?
C10 N1 H2 120.0(3) . . ?
H1 N1 H2 120.0 . . ?
C10 N2 H3 120.0(3) . . ?
C10 N2 H4 120.0(3) . . ?
H3 N2 H4 120.0 . . ?
C10 N3 H5 120.0(3) . . ?
C10 N3 H6 120.0(3) . . ?
H5 N3 H6 120.0 . . ?
C20 N4 H7 120.0(3) . . ?
C20 N4 H8 120.0(3) . . ?
H7 N4 H8 120.0 . . ?
C20 N5 H9 120.0(4) . . ?
C20 N5 H10 120.0(4) . . ?
H9 N5 H10 120.0 . . ?
C20 N6 H11 120.0(3) . . ?
C20 N6 H12 120.0(3) . . ?
H11 N6 H12 120.0 . . ?
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 2.313(3) . ?
Cd1 O2 2.396(4) . ?
Cd1 O3 2.398(4) . ?
Cd1 Cl2 2.4843(15) . ?
Cd1 Cl1 2.5254(15) . ?
Cd1 O4 2.569(4) . ?
Cd1 C1 2.743(5) . ?
C1 O2 1.264(6) . ?
C1 O3 1.276(6) . ?
C1 C4 1.521(7) . ?
C2 O4 1.257(6) . ?
C2 O1 1.270(6) . ?
C2 C3 1.525(8) . ?
C3 C4 1.529(8) 4_676 ?
C3 H10 0.97 . ?
C3 H20 0.97 . ?
C4 C3 1.529(8) 4_575 ?
C4 H30 0.94(5) . ?
C4 H40 1.03(5) . ?
C10 N1 1.301(7) . ?
C10 N2 1.327(7) . ?
C10 N3 1.334(7) . ?
C20 N4 1.296(8) . ?
C20 N5 1.320(7) . ?
C20 N6 1.330(8) . ?
N1 H1 0.86 . ?
N1 H2 0.86 . ?
N2 H3 0.86 . ?
N2 H4 0.86 . ?
N3 H5 0.86 . ?
N3 H6 0.86 . ?
N4 H7 0.86 . ?
N4 H8 0.86 . ?
N5 H9 0.86 . ?
N5 H10 0.86 . ?
N6 H11 0.86 . ?
N6 H12 0.86 . ?
