#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/09/4320918.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_4320918
loop_
_publ_author_name
'Hong Zhang'
'David E. Zelmon'
'Gary E. Price'
'Boon K. Teo'
_publ_contact_author
;Boon K. Teo
 Department of Chemistry
 University of Illinois at Chicago
 Chicago, Il 60607
;
_publ_contact_author_email       ' boonkteo@uic.edu '
_publ_contact_author_fax         ' 312 996-9422* '
_publ_contact_author_phone       ' 312 996-9422 '
_publ_section_title
;
 Wide Spectral Range Nonlinear Optical Crystals of One-Dimensional
 Coordination Solids [Et4N][Cd(SCN)3] and [Et4N][Cd(SeCN)3] and the
 General Design Criteria for [R4N][Cd(XCN)3] (Where R = Alkyl and X = S,
 Se, Te) as NLO Crystals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1868
_journal_page_last               1873
_journal_paper_doi               10.1021/ic9912833
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C11 H20 Cd N4 Se3'
_chemical_formula_weight         557.60
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   9.9389
_cell_length_b                   16.8687
_cell_length_c                   11.0549
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.00
_cell_measurement_theta_min      4.00
_cell_volume                     1853.424
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      25.0
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  1.71
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1461
_diffrn_reflns_theta_max         22.9686
_diffrn_standards_decay_%        -0.53
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 70.663
_exptl_absorpt_correction_T_max  1.444
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.06680
_refine_diff_density_min         -0.99740
_refine_ls_extinction_coef       18.98925
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   3.240
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1210
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0480
_refine_ls_shift/esd_max         0.2520
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0630
_reflns_number_observed          1210
_reflns_number_total             1461
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ic9912833.cif
_cod_data_source_block           '[Et4N][Cd(SeCN)3](2)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1853.4205
_cod_original_sg_symbol_H-M      'C m c 21 '
_cod_original_formula_sum        'Cd1 Se3 N4 C11 H20'
_cod_database_code               4320918
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   +y,   +z'
'   -x,   -y, 1/2+z'
'   +x,   -y, 1/2+z'
'   1/2+x,   1/2+y,   +z'
'   1/2-x,   1/2+y,   +z'
'   1/2-x,   1/2-y, 1/2+z'
'   1/2+x,   1/2-y, 1/2+z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 0.087(1) 0.042(1) 0.0193(8) 0.0000 0.0000 0.0012(8)
Se1 0.144(3) 0.037(1) 0.026(1) 0.0000 0.0000 -0.005(1)
Se2 0.101(1) 0.061(1) 0.0297(9) -0.024(1) 0.004(1) 0.0055(9)
N1 0.10(2) 0.03(1) 0.02(1) 0.0000 0.0000 0.00(1)
N2 0.09(1) 0.07(1) 0.028(8) -0.008(8) 0.002(8) 0.007(9)
N3 0.07(1) 0.029(10) 0.04(1) 0.0000 0.0000 0.004(8)
C1 0.10(2) 0.03(1) 0.01(1) 0.0000 0.0000 0.00(1)
C2 0.07(1) 0.029(8) 0.032(9) -0.014(8) 0.006(9) -0.006(8)
loop_
_atom_site_label
_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_calc_flag
_atom_site_calc_attached_atom
Cd1 1.0000 0.03072(10) 1.0100 0.0493 Uij ? ?
Se1 1.0000 0.1685(2) 0.8608(3) 0.0692 Uij ? ?
Se2 1.2170(2) 0.0986(1) 1.1328(2) 0.0640 Uij ? ?
N1 1.0000 -0.078(1) 1.140(2) 0.0536 Uij ? ?
N2 0.848(2) -0.0320(9) 0.876(1) 0.0602 Uij ? ?
N3 1.5000 0.151(1) 0.751(2) 0.0467 Uij ? ?
C1 1.0000 0.114(1) 0.727(2) 0.0479 Uij ? ?
C2 1.172(2) 0.0569(9) 1.285(2) 0.0433 Uij ? ?
C11 1.411(4) 0.205(2) 0.674(3) 0.056(9) Uij ? ?
C21 1.392(3) 0.106(2) 0.673(3) 0.050(9) Uij ? ?
C31 1.410(4) 0.089(2) 0.811(3) 0.056(10) Uij ? ?
C32 1.5000 0.032(2) 0.899(3) 0.09(1) Uij ? ?
C41 1.402(5) 0.200(3) 0.840(5) 0.09(1) Uij ? ?
C42 1.5000 0.238(3) 0.938(4) 0.14(2) Uij ? ?
C122 1.327(2) 0.165(1) 0.581(2) 0.090(7) Uij ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd 0 4 -0.807 1.202 'International Tables'
Se 0 12 -0.093 2.226 'International Tables'
C 0 44 0.003 0.002 'International Tables'
N 0 16 0.006 0.003 'International Tables'
H 0 80 0.000 0.000 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Cd1 Se2 86.96(6) ? ? ? yes
Se1 Cd1 Se2 86.96(6) ? ? ? yes
Se1 Cd1 N1 177.1(5) ? ? ? yes
Se1 Cd1 N2 90.1(3) ? ? ? yes
Se1 Cd1 N2 90.1(3) ? ? ? yes
Se2 Cd1 Se2 101.04(10) ? ? ? yes
Se2 Cd1 N1 91.2(3) ? ? ? yes
Se2 Cd1 N2 168.7(4) ? ? ? yes
Se2 Cd1 N2 89.7(4) ? ? ? yes
Se2 Cd1 N1 91.2(3) ? ? ? yes
Se2 Cd1 N2 89.7(4) ? ? ? yes
Se2 Cd1 N2 168.7(4) ? ? ? yes
N1 Cd1 N2 92.1(5) ? ? ? yes
N1 Cd1 N2 92.1(5) ? ? ? yes
N2 Cd1 N2 79.5(8) ? ? ? yes
Cd1 Se1 C1 93.7(7) ? ? ? yes
Cd1 Se2 C2 95.8(5) ? ? ? yes
Cd1 N1 C1 161(1) ? ? ? yes
Cd1 N2 C2 148(1) ? ? ? yes
C11 N3 C11 70(2) ? ? ? yes
C11 N3 C21 66(1) ? ? ? yes
C11 N3 C21 112(2) ? ? ? yes
C11 N3 C31 108(1) ? ? ? yes
C11 N3 C31 171(2) ? ? ? yes
C11 N3 C41 71(2) ? ? ? yes
C11 N3 C41 112(2) ? ? ? yes
C11 N3 C21 112(2) ? ? ? yes
C11 N3 C21 66(1) ? ? ? yes
C11 N3 C31 171(2) ? ? ? yes
C11 N3 C31 108(1) ? ? ? yes
C11 N3 C41 112(2) ? ? ? yes
C11 N3 C41 71(2) ? ? ? yes
C21 N3 C21 86(2) ? ? ? yes
C21 N3 C31 60(1) ? ? ? yes
C21 N3 C31 107(2) ? ? ? yes
C21 N3 C41 99(2) ? ? ? yes
C21 N3 C41 173(2) ? ? ? yes
C21 N3 C31 107(2) ? ? ? yes
C21 N3 C31 60(1) ? ? ? yes
C21 N3 C41 173(2) ? ? ? yes
C21 N3 C41 99(2) ? ? ? yes
C31 N3 C31 71(2) ? ? ? yes
C31 N3 C41 74(2) ? ? ? yes
C31 N3 C41 115(2) ? ? ? yes
C31 N3 C41 115(2) ? ? ? yes
C31 N3 C41 74(2) ? ? ? yes
C41 N3 C41 73(3) ? ? ? yes
Se1 C1 N1 178(2) ? ? ? yes
Se2 C2 N2 176(1) ? ? ? yes
N3 C11 C11 54(1) ? ? ? yes
N3 C11 C21 58(1) ? ? ? yes
N3 C11 C41 56(2) ? ? ? yes
N3 C11 C122 115(2) ? ? ? yes
C11 C11 C21 96(1) ? ? ? yes
C11 C11 C41 92(2) ? ? ? yes
C11 C11 C122 123(1) ? ? ? yes
C21 C11 C41 87(2) ? ? ? yes
C21 C11 C122 58(1) ? ? ? yes
C41 C11 C122 130(3) ? ? ? yes
N3 C21 C11 55(1) ? ? ? yes
N3 C21 C31 58(1) ? ? ? yes
N3 C21 C122 109(2) ? ? ? yes
C11 C21 C31 99(2) ? ? ? yes
C11 C21 C122 54(1) ? ? ? yes
C31 C21 C122 143(3) ? ? ? yes
N3 C31 C21 61(1) ? ? ? yes
N3 C31 C31 54(1) ? ? ? yes
N3 C31 C32 110(2) ? ? ? yes
C21 C31 C31 96(2) ? ? ? yes
C21 C31 C32 139(3) ? ? ? yes
C31 C31 C32 56(1) ? ? ? yes
C31 C32 C31 66(2) ? ? ? yes
N3 C41 C11 52(2) ? ? ? yes
N3 C41 C42 104(3) ? ? ? yes
C11 C41 C42 129(3) ? ? ? yes
C41 C42 C41 75(4) ? ? ? yes
C11 C122 C21 67(2) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Se1 2.850(3) ? ? yes
Cd1 Se2 2.794(2) ? ? yes
Cd1 Se2 2.794(2) ? ? yes
Cd1 N1 2.33(2) ? ? yes
Cd1 N2 2.37(2) ? ? yes
Cd1 N2 2.37(2) ? ? yes
Se1 C1 1.74(2) ? ? yes
Se2 C2 1.88(2) ? ? yes
N1 C1 1.14(3) ? ? yes
N2 C2 1.10(2) ? ? yes
N3 C11 1.53(4) ? ? yes
N3 C11 1.53(4) ? ? yes
N3 C21 1.57(4) ? ? yes
N3 C21 1.57(4) ? ? yes
N3 C31 1.53(4) ? ? yes
N3 C31 1.53(4) ? ? yes
N3 C41 1.62(5) ? ? yes
N3 C41 1.62(5) ? ? yes
C11 C11 1.78(7) ? ? yes
C11 C21 1.69(5) ? ? yes
C11 C41 1.84(6) ? ? yes
C11 C122 1.49(4) ? ? yes
C21 C31 1.56(5) ? ? yes
C21 C122 1.56(4) ? ? yes
C31 C31 1.78(7) ? ? yes
C31 C32 1.63(4) ? ? yes
C41 C42 1.59(6) ? ? yes
