#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:23:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200548.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_7200548
loop_
_publ_author_name
'Yu, Jie-Hui'
'Wang, Xu-Mei'
'Ye, Ling'
'Hou, Qin'
'Yang, Qing-Feng'
'Xu, Ji-Qing'
_publ_section_title
;
 Organically templated chained chlorocadmates and cadmium-chloro
 thiocyanates
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1037
_journal_paper_doi               10.1039/b817781c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C6 H16 Cd2 Cl6 N2 O'
_chemical_formula_weight         569.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5685(15)
_cell_length_b                   20.604(4)
_cell_length_c                   10.448(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1574.6(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       w
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15363
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.703
_exptl_absorpt_correction_T_max  0.5
_exptl_absorpt_correction_T_min  0.3186
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;Higashi, T.(1995).Program for Absorption Correction.
Rigaku Corporation, Tokyo,Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0226P)²+1.4808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                3390
_reflns_number_total             3610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817781c.txt
_cod_data_source_block           y
_cod_original_cell_volume        1574.6(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7200548
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Cd1 Cd 0.54900(2) 0.409218(8) 0.020156(17) 0.02425(5) Uani 1 1 d . . .
Cd2 Cd 0.93428(2) 0.431543(9) -0.132290(17) 0.02599(6) Uani 1 1 d . . .
Cl1 Cl 0.61532(8) 0.32877(3) 0.20665(6) 0.02756(12) Uani 1 1 d . . .
Cl2 Cl 0.22697(8) 0.36173(3) -0.09685(7) 0.03223(14) Uani 1 1 d . . .
Cl3 Cl 0.55915(8) 0.49931(3) -0.15537(6) 0.02817(12) Uani 1 1 d . . .
Cl4 Cl 0.71650(8) 0.33386(3) -0.11953(6) 0.02818(12) Uani 1 1 d . . .
Cl5 Cl 0.92785(8) 0.45132(3) 0.11545(6) 0.02740(12) Uani 1 1 d . . .
Cl6 Cl 0.84937(9) 0.43128(3) -0.37908(6) 0.03113(13) Uani 1 1 d . . .
C3 C 0.2687(5) 0.41578(14) 0.5594(3) 0.0431(7) Uani 1 1 d . . .
H3A H 0.3531 0.4199 0.6463 0.052 Uiso 1 1 calc R . .
H3B H 0.1793 0.4504 0.5486 0.052 Uiso 1 1 calc R . .
C4 C 0.3721(4) 0.42025(14) 0.4521(3) 0.0397(7) Uani 1 1 d . . .
H4A H 0.3061 0.4477 0.3802 0.048 Uiso 1 1 calc R . .
H4B H 0.4924 0.4388 0.4883 0.048 Uiso 1 1 calc R . .
C5 C 0.3164(4) 0.29926(14) 0.5902(3) 0.0335(6) Uani 1 1 d . . .
H5A H 0.2601 0.2569 0.5707 0.040 Uiso 1 1 calc R . .
H5B H 0.3703 0.3021 0.6849 0.040 Uiso 1 1 calc R . .
C6 C 0.4627(3) 0.30852(13) 0.5157(3) 0.0309(5) Uani 1 1 d . . .
H6A H 0.5723 0.3267 0.5742 0.037 Uiso 1 1 calc R . .
H6B H 0.4937 0.2671 0.4830 0.037 Uiso 1 1 calc R . .
H1 H 0.105(5) 0.3515(17) 0.595(3) 0.039(9) Uiso 1 1 d . . .
H2 H 0.463(5) 0.3567(19) 0.356(4) 0.052(11) Uiso 1 1 d . . .
N1 N 0.1755(3) 0.35159(11) 0.5470(2) 0.0259(4) Uani 1 1 d . . .
N2 N 0.3891(3) 0.35354(11) 0.4027(2) 0.0290(5) Uani 1 1 d . . .
C1 C 0.0707(4) 0.34009(18) 0.4081(3) 0.0423(7) Uani 1 1 d . . .
H1A H -0.0064 0.3772 0.3751 0.051 Uiso 1 1 calc R . .
H1B H -0.0067 0.3022 0.4033 0.051 Uiso 1 1 calc R . .
C2 C 0.2068(4) 0.32956(18) 0.3251(3) 0.0416(7) Uani 1 1 d . . .
H2A H 0.2139 0.2838 0.3052 0.050 Uiso 1 1 calc R . .
H2B H 0.1681 0.3531 0.2423 0.050 Uiso 1 1 calc R . .
OW1 O 0.9344(4) 0.23433(15) 1.1412(4) 0.0513(6) Uani 1 1 d . . .
H3 H 0.909(12) 0.234(4) 1.188(9) 0.16(4) Uiso 1 1 d . . .
H4 H 0.880(8) 0.261(3) 1.096(6) 0.10(2) 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'
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
Cl1 Cd1 Cl3 94.86(2) . 3_665 ?
Cl1 Cd1 Cl2 95.29(3) . . ?
Cl3 Cd1 Cl2 97.97(3) 3_665 . ?
Cl1 Cd1 Cl3 166.95(2) . . ?
Cl3 Cd1 Cl3 86.39(3) 3_665 . ?
Cl2 Cd1 Cl3 97.41(3) . . ?
Cl1 Cd1 Cl4 90.69(3) . . ?
Cl3 Cd1 Cl4 167.65(2) 3_665 . ?
Cl2 Cd1 Cl4 92.48(3) . . ?
Cl3 Cd1 Cl4 85.75(3) . . ?
Cl1 Cd1 Cl5 87.04(3) . . ?
Cl3 Cd1 Cl5 91.03(2) 3_665 . ?
Cl2 Cd1 Cl5 170.46(2) . . ?
Cl3 Cd1 Cl5 79.94(3) . . ?
Cl4 Cd1 Cl5 78.22(2) . . ?
Cl6 Cd2 Cl2 97.50(3) . 1_655 ?
Cl6 Cd2 Cl5 93.66(2) . 3_765 ?
Cl2 Cd2 Cl5 101.02(2) 1_655 3_765 ?
Cl6 Cd2 Cl4 93.01(3) . . ?
Cl2 Cd2 Cl4 95.29(3) 1_655 . ?
Cl5 Cd2 Cl4 161.40(2) 3_765 . ?
Cl6 Cd2 Cl5 162.27(2) . . ?
Cl2 Cd2 Cl5 100.18(3) 1_655 . ?
Cl5 Cd2 Cl5 84.20(2) 3_765 . ?
Cl4 Cd2 Cl5 84.16(3) . . ?
Cd2 Cl2 Cd1 121.26(3) 1_455 . ?
Cd1 Cl3 Cd1 93.61(3) 3_665 . ?
Cd2 Cl4 Cd1 88.54(2) . . ?
Cd2 Cl5 Cd2 95.80(2) 3_765 . ?
Cd2 Cl5 Cd1 129.61(2) 3_765 . ?
Cd2 Cl5 Cd1 83.29(3) . . ?
N1 C3 C4 108.1(2) . . ?
N2 C4 C3 107.8(2) . . ?
N1 C5 C6 108.1(2) . . ?
N2 C6 C5 108.1(2) . . ?
C1 N1 C3 110.5(2) . . ?
C1 N1 C5 109.8(2) . . ?
C3 N1 C5 109.1(2) . . ?
C4 N2 C6 110.4(2) . . ?
C4 N2 C2 110.1(2) . . ?
C6 N2 C2 109.2(2) . . ?
N1 C1 C2 108.1(2) . . ?
N2 C2 C1 108.1(2) . . ?
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 Cl1 2.5087(7) . ?
Cd1 Cl3 2.6100(7) 3_665 ?
Cd1 Cl2 2.6193(9) . ?
Cd1 Cl3 2.6244(7) . ?
Cd1 Cl4 2.6644(8) . ?
Cd1 Cl5 2.9152(9) . ?
Cd2 Cl6 2.4920(9) . ?
Cd2 Cl2 2.5869(8) 1_655 ?
Cd2 Cl5 2.6173(8) 3_765 ?
Cd2 Cl4 2.6263(7) . ?
Cd2 Cl5 2.6331(8) . ?
Cl2 Cd2 2.5869(8) 1_455 ?
Cl3 Cd1 2.6100(7) 3_665 ?
Cl5 Cd2 2.6173(8) 3_765 ?
C3 N1 1.489(3) . ?
C3 C4 1.527(4) . ?
C4 N2 1.485(4) . ?
C5 N1 1.502(3) . ?
C5 C6 1.521(4) . ?
C6 N2 1.492(3) . ?
N1 C1 1.483(3) . ?
N2 C2 1.494(4) . ?
C1 C2 1.522(4) . ?
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
N2 H2 Cl1 0.83(4) 2.25(4) 3.031(2) 159(4) .
N1 H1 Cl6 0.82(4) 2.60(3) 3.219(2) 133(3) 1_456
OW1 H4 Cl4 0.77(6) 2.73(6) 3.470(4) 164(6) 1_556
