#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:03:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179553 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/22/4502234.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_4502234
loop_
_publ_author_name
'Lin, Jian-Di'
'Long, Xi-Fa'
'Lin, Ping'
'Du, Shao-Wu'
_publ_section_title
;
 A Series of Cation-Templated, Polycarboxylate-Based Cd(II) or
 Cd(II)/Li(I) Frameworks with Second-Order Nonlinear Optical and
 Ferroelectric Properties
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              146
_journal_paper_doi               10.1021/cg9007476
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C14.67 H13 Cd N0.33 O7.33 S'
_chemical_formula_weight         455.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.6534(3)
_cell_length_b                   11.6534(3)
_cell_length_c                   13.7499(5)
_cell_measurement_reflns_used    5251
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.4964
_cell_volume                     1617.09(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12295
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8000
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4878
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0913P)²+0.1025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                4804
_reflns_number_total             4878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9007476_si_003.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P3
_cod_database_code               4502234
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.81348(2) 1.00001(3) 0.53222(2) 0.03109(10) Uani 1 1 d .
S1 S 0.44064(9) 0.44068(9) 1.03217(8) 0.0331(2) Uani 1 1 d .
O1 O 0.7315(6) 0.8420(6) 0.6545(4) 0.0777(16) Uani 1 1 d .
O2 O 0.8419(6) 0.7316(6) 0.6545(4) 0.0771(16) Uani 1 1 d .
O3 O 0.3169(3) 0.4392(6) 1.0320(3) 0.0496(8) Uani 1 1 d .
O4 O 0.4398(6) 0.3170(3) 1.0321(3) 0.0490(8) Uani 1 1 d .
O5 O 0.7315(6) 0.8418(6) 1.4099(4) 0.0778(16) Uani 1 1 d .
O6 O 0.8420(6) 0.7315(6) 1.4100(4) 0.0771(16) Uani 1 1 d .
O7 O 1.0000 1.0000 0.5058(9) 0.035(2) Uiso 0.50 3 d SP
O7' O 1.0000 1.0000 0.5590(9) 0.036(2) Uiso 0.50 3 d SP
O8W O 0.6132(4) 0.9998(5) 0.5319(4) 0.0631(10) Uani 1 1 d .
N1 N 0.0000 0.0000 1.0879(17) 0.075(5) Uiso 0.50 3 d SPD
N1' N 0.0000 0.0000 0.9765(17) 0.077(5) Uiso 0.50 3 d SPD
C1 C 0.7586(5) 0.7586(5) 0.6852(4) 0.0446(10) Uani 1 1 d .
C2 C 0.6798(4) 0.6795(4) 0.7730(3) 0.0368(8) Uani 1 1 d .
C3 C 0.5830(7) 0.7021(6) 0.8131(4) 0.0548(14) Uani 1 1 d .
H3 H 0.5671 0.7660 0.7861 0.066 Uiso 1 1 calc R
C4 C 0.5105(6) 0.6296(6) 0.8929(4) 0.0504(12) Uani 1 1 d .
H4 H 0.4469 0.6454 0.9206 0.061 Uiso 1 1 calc R
C5 C 0.5340(4) 0.5339(4) 0.9306(3) 0.0311(7) Uani 1 1 d .
C6 C 0.6293(6) 0.5098(6) 0.8927(4) 0.0503(12) Uani 1 1 d .
H6 H 0.6448 0.4459 0.9201 0.060 Uiso 1 1 calc R
C7 C 0.7019(6) 0.5831(7) 0.8126(4) 0.0547(14) Uani 1 1 d .
H7 H 0.7657 0.5672 0.7855 0.066 Uiso 1 1 calc R
C8 C 0.5338(4) 0.5336(4) 1.1337(3) 0.0310(7) Uani 1 1 d .
C9 C 0.5101(6) 0.6298(6) 1.1717(4) 0.0490(12) Uani 1 1 d .
H9 H 0.4465 0.6456 1.1441 0.059 Uiso 1 1 calc R
C10 C 0.5830(7) 0.7021(6) 1.2517(4) 0.0553(14) Uani 1 1 d .
H10 H 0.5672 0.7660 1.2789 0.066 Uiso 1 1 calc R
C11 C 0.6795(4) 0.6794(4) 1.2915(3) 0.0371(8) Uani 1 1 d .
C12 C 0.7019(6) 0.5831(7) 1.2514(4) 0.0543(13) Uani 1 1 d .
H12 H 0.7660 0.5674 1.2782 0.065 Uiso 1 1 calc R
C13 C 0.6292(6) 0.5100(6) 1.1716(4) 0.0511(12) Uani 1 1 d .
H13 H 0.6447 0.4461 1.1442 0.061 Uiso 1 1 calc R
C14 C 0.7586(5) 0.7587(5) 1.3790(4) 0.0455(10) Uani 1 1 d .
C15 C 0.000(4) 0.103(2) 1.0317(18) 0.154(8) Uiso 0.67 1 d PD
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'
S S 0.1246 0.1234 '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
O7 Cd1 O7' 19.1(3) . .
O7 Cd1 O6 84.0(3) . 3_674
O7' Cd1 O6 97.8(3) . 3_674
O7 Cd1 O1 97.7(3) . .
O7' Cd1 O1 83.9(3) . .
O6 Cd1 O1 178.28(19) 3_674 .
O7 Cd1 O2 97.7(3) . 3_675
O7' Cd1 O2 83.8(3) . 3_675
O6 Cd1 O2 93.0(3) 3_674 3_675
O1 Cd1 O2 87.0(2) . 3_675
O7 Cd1 O5 84.0(3) . 1_554
O7' Cd1 O5 97.8(3) . 1_554
O6 Cd1 O5 87.0(2) 3_674 1_554
O1 Cd1 O5 93.0(3) . 1_554
O2 Cd1 O5 178.36(19) 3_675 1_554
O7 Cd1 O8W 170.4(4) . .
O7' Cd1 O8W 170.5(4) . .
O6 Cd1 O8W 89.11(19) 3_674 .
O1 Cd1 O8W 89.17(19) . .
O2 Cd1 O8W 89.30(19) 3_675 .
O5 Cd1 O8W 89.06(19) 1_554 .
O3 S1 O4 119.1(2) . .
O3 S1 C8 108.3(2) . .
O4 S1 C8 108.0(2) . .
O3 S1 C5 108.2(2) . .
O4 S1 C5 108.0(2) . .
C8 S1 C5 104.25(17) . .
C1 O1 Cd1 134.9(4) . .
C1 O2 Cd1 135.1(4) . 2_765
C14 O5 Cd1 135.1(4) . 1_556
C14 O6 Cd1 135.0(4) . 2_766
O7' O7 Cd1 80.5(3) . 3_675
O7' O7 Cd1 80.5(3) . .
Cd1 O7 Cd1 117.34(18) 3_675 .
O7' O7 Cd1 80.5(3) . 2_765
Cd1 O7 Cd1 117.34(18) 3_675 2_765
Cd1 O7 Cd1 117.34(18) . 2_765
O7 O7' Cd1 80.4(3) . 3_675
O7 O7' Cd1 80.4(3) . .
Cd1 O7' Cd1 117.27(18) 3_675 .
O7 O7' Cd1 80.4(3) . 2_765
Cd1 O7' Cd1 117.27(18) 3_675 2_765
Cd1 O7' Cd1 117.27(18) . 2_765
C15 N1 C15 93.5(15) 2 .
C15 N1 C15 93.5(15) 2 3
C15 N1 C15 93.5(15) . 3
C15 N1 N1' 57.3(11) 2 .
C15 N1 N1' 57.3(11) . .
C15 N1 N1' 57.3(11) 3 .
C15 N1' C15 94.2(15) . 3
C15 N1' C15 94.2(15) . 2
C15 N1' C15 94.2(15) 3 2
C15 N1' N1 57.8(11) . .
C15 N1' N1 57.8(11) 3 .
C15 N1' N1 57.8(11) 2 .
O2 C1 O1 128.8(5) . .
O2 C1 C2 115.6(5) . .
O1 C1 C2 115.7(5) . .
C7 C2 C3 119.6(4) . .
C7 C2 C1 120.3(4) . .
C3 C2 C1 120.1(4) . .
C4 C3 C2 120.2(4) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C5 C4 C3 119.0(4) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C6 122.1(4) . .
C4 C5 S1 119.0(3) . .
C6 C5 S1 119.0(3) . .
C5 C6 C7 118.6(4) . .
C5 C6 H6 120.7 . .
C7 C6 H6 120.7 . .
C2 C7 C6 120.5(4) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C13 C8 C9 121.9(4) . .
C13 C8 S1 119.2(3) . .
C9 C8 S1 119.0(3) . .
C8 C9 C10 118.8(4) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
C9 C10 C11 120.2(4) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 119.7(4) . .
C12 C11 C14 120.4(4) . .
C10 C11 C14 119.9(4) . .
C11 C12 C13 120.4(4) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C8 C13 C12 118.9(4) . .
C8 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
O5 C14 O6 128.6(5) . .
O5 C14 C11 115.8(5) . .
O6 C14 C11 115.6(5) . .
N1' C15 N1 65.0(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.204(2) .
Cd1 O7' 2.205(2) .
Cd1 O6 2.317(4) 3_674
Cd1 O1 2.318(4) .
Cd1 O2 2.318(4) 3_675
Cd1 O5 2.319(4) 1_554
Cd1 O8W 2.333(4) .
S1 O3 1.433(3) .
S1 O4 1.436(3) .
S1 C8 1.768(4) .
S1 C5 1.770(4) .
O1 C1 1.238(7) .
O2 C1 1.234(7) .
O2 Cd1 2.318(4) 2_765
O5 C14 1.235(7) .
O5 Cd1 2.319(4) 1_556
O6 C14 1.238(7) .
O6 Cd1 2.317(4) 2_766
O7 O7' 0.731(12) .
O7 Cd1 2.204(2) 3_675
O7 Cd1 2.204(2) 2_765
O7' Cd1 2.205(2) 3_675
O7' Cd1 2.205(2) 2_765
N1 C15 1.430(18) 2
N1 C15 1.430(18) .
N1 C15 1.430(18) 3
N1 N1' 1.53(3) .
N1' C15 1.422(18) .
N1' C15 1.422(18) 3
N1' C15 1.422(18) 2
C1 C2 1.518(6) .
C2 C7 1.383(7) .
C2 C3 1.394(7) .
C3 C4 1.386(7) .
C3 H3 0.9300 .
C4 C5 1.376(7) .
C4 H4 0.9300 .
C5 C6 1.377(7) .
C6 C7 1.391(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.374(7) .
C8 C9 1.383(7) .
C9 C10 1.388(7) .
C9 H9 0.9300 .
C10 C11 1.390(7) .
C10 H10 0.9300 .
C11 C12 1.386(7) .
C11 C14 1.517(6) .
C12 C13 1.387(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
