#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:07:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179614 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/78/4507868.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_4507868
loop_
_publ_author_name
'Chen, Na'
'Li, Ming-Xing'
'Yang, Peng'
'He, Xiang'
'Shao, Min'
'Zhu, Shou-Rong'
_publ_section_title
;
 Chiral Coordination Polymers with SHG-Active and Luminescence: An Unusual
 Homochiral 3D MOF Constructed from Achiral Components
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2650
_journal_paper_doi               10.1021/cg400426m
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C12 H18 Cd N6 O8 S'
_chemical_formula_weight         518.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.703(5)
_cell_length_b                   10.623(10)
_cell_length_c                   29.89(3)
_cell_measurement_reflns_used    6333
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.35
_cell_volume                     1811(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9129
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.8978
_exptl_absorpt_correction_T_min  0.7703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.0073(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0258
_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)+(0.0375P)²+1.3377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                3147
_reflns_number_total             3203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400426m_si_002.cif
_cod_data_source_block           120417b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4507868
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'
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 0.17520(4) 0.99296(2) 0.239142(7) 0.02230(11) Uani 1 1 d .
C1 C 0.0858(8) 0.9844(5) 0.13379(13) 0.0367(10) Uani 1 1 d .
C2 C 0.1271(8) 0.9708(5) 0.08963(11) 0.0445(12) Uani 1 1 d .
H2 H 0.0129 0.9951 0.0692 0.053 Uiso 1 1 calc RD
C3 C 0.3383(8) 0.9209(4) 0.07413(12) 0.0314(9) Uani 1 1 d .
C4 C 0.4933(8) 0.8807(4) 0.10671(13) 0.0359(10) Uani 1 1 d .
C5 C 0.4409(8) 0.8957(4) 0.15117(14) 0.0347(10) Uani 1 1 d .
C6 C 0.4065(8) 0.9051(5) 0.02704(13) 0.0383(10) Uani 1 1 d .
C7 C 0.4272(8) 0.9037(4) -0.04562(13) 0.0352(10) Uani 1 1 d .
C8 C 0.3863(8) 0.9205(4) -0.09365(13) 0.0316(9) Uani 1 1 d .
C9 C 0.1870(9) 0.9753(5) -0.11265(14) 0.0437(12) Uani 1 1 d .
C10 C 0.1761(8) 0.9897(5) -0.15831(13) 0.0393(10) Uani 1 1 d .
H10 H 0.0424 1.0264 -0.1704 0.047 Uiso 1 1 calc R
C11 C 0.5341(8) 0.8976(5) -0.16826(13) 0.0392(11) Uani 1 1 d .
H11 H 0.6526 0.8697 -0.1872 0.047 Uiso 1 1 calc R
C12 C 0.5599(9) 0.8788(5) -0.12326(14) 0.0401(11) Uani 1 1 d .
H1 H -0.059(7) 1.017(4) 0.1428(12) 0.020(9) Uiso 1 1 d .
H4 H 0.613(9) 0.836(5) 0.0970(16) 0.040(13) Uiso 1 1 d .
H5 H 0.531(11) 0.868(5) 0.1701(18) 0.050(15) Uiso 1 1 d .
H9 H 0.055(12) 0.996(7) -0.100(2) 0.079(19) Uiso 1 1 d .
H12 H 0.714(8) 0.836(4) -0.1075(13) 0.023(10) Uiso 1 1 d .
N1 N 0.2395(6) 0.9487(3) 0.16513(10) 0.0271(7) Uani 1 1 d .
N2 N 0.3476(6) 0.9540(3) -0.18645(10) 0.0297(7) Uani 1 1 d .
N3 N 0.0825(11) 1.0046(11) -0.01447(12) 0.165(5) Uani 1 1 d .
H3A H 0.0305 1.0255 -0.0404 0.198 Uiso 1 1 calc R
H3B H 0.0047 1.0243 0.0092 0.198 Uiso 1 1 calc RD
N4 N 0.6028(10) 0.8498(8) 0.01567(14) 0.103(3) Uani 1 1 d .
N5 N 0.6118(11) 0.8458(8) -0.03121(14) 0.104(3) Uani 1 1 d .
N6 N 0.2920(6) 0.9391(3) -0.01071(10) 0.0297(8) Uani 1 1 d .
O1 O -0.0699(5) 1.1613(3) 0.22179(10) 0.0313(7) Uani 1 1 d .
O2 O -0.4535(5) 1.0845(2) 0.24148(10) 0.0338(6) Uani 1 1 d .
O3 O -0.3752(4) 1.3078(2) 0.24105(10) 0.0312(6) Uani 1 1 d .
O4 O -0.3918(7) 1.1930(3) 0.17128(10) 0.0487(9) Uani 1 1 d .
O5 O -0.1442(5) 0.8608(3) 0.23821(13) 0.0427(7) Uani 1 1 d .
O6 O 0.670(4) 0.2053(12) 0.9492(5) 0.334(11) Uani 1 1 d .
O7 O 0.6787(12) 0.2018(5) 0.8592(2) 0.1084(18) Uani 1 1 d .
O8 O 0.695(4) 0.2104(14) 0.0716(7) 0.391(12) Uani 1 1 d .
S1 S -0.32704(17) 1.18661(8) 0.21825(3) 0.02180(19) Uani 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'
Cd Cd -0.8075 1.2024 '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'
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
N1 Cd1 N2 173.64(12) . 2_575
N1 Cd1 O5 89.41(13) . .
N2 Cd1 O5 96.70(13) 2_575 .
N1 Cd1 O1 92.21(12) . .
N2 Cd1 O1 89.62(12) 2_575 .
O5 Cd1 O1 89.46(13) . .
N1 Cd1 O2 88.24(12) . 1_655
N2 Cd1 O2 85.41(12) 2_575 1_655
O5 Cd1 O2 167.02(10) . 1_655
O1 Cd1 O2 103.39(12) . 1_655
N1 Cd1 O3 89.64(12) . 3_545
N2 Cd1 O3 89.37(12) 2_575 3_545
O5 Cd1 O3 82.91(12) . 3_545
O1 Cd1 O3 172.13(10) . 3_545
O2 Cd1 O3 84.31(11) 1_655 3_545
N1 C1 C2 122.7(4) . .
N1 C1 H1 119(2) . .
C2 C1 H1 118(2) . .
C1 C2 C3 121.1(4) . .
C1 C2 H2 119.5 . .
C3 C2 H2 119.5 . .
C4 C3 C2 115.8(3) . .
C4 C3 C6 118.0(4) . .
C2 C3 C6 126.1(4) . .
C5 C4 C3 120.5(4) . .
C5 C4 H4 123(3) . .
C3 C4 H4 115(3) . .
N1 C5 C4 122.4(4) . .
N1 C5 H5 118(4) . .
C4 C5 H5 119(4) . .
N4 C6 N6 108.4(4) . .
N4 C6 C3 121.8(4) . .
N6 C6 C3 129.8(4) . .
N5 C7 N6 109.9(4) . .
N5 C7 C8 120.9(4) . .
N6 C7 C8 129.2(4) . .
C9 C8 C12 116.7(4) . .
C9 C8 C7 125.3(4) . .
C12 C8 C7 117.9(4) . .
C10 C9 C8 119.1(4) . .
C10 C9 H9 112(4) . .
C8 C9 H9 129(4) . .
N2 C10 C9 123.8(4) . .
N2 C10 H10 118.1 . .
C9 C10 H10 118.1 . .
N2 C11 C12 123.5(4) . .
N2 C11 H11 118.3 . .
C12 C11 H11 118.3 . .
C11 C12 C8 120.0(4) . .
C11 C12 H12 125(2) . .
C8 C12 H12 115(2) . .
C1 N1 C5 117.4(3) . .
C1 N1 Cd1 120.9(3) . .
C5 N1 Cd1 121.5(3) . .
C11 N2 C10 116.8(3) . .
C11 N2 Cd1 123.3(3) . 2_574
C10 N2 Cd1 119.7(3) . 2_574
N6 N3 H3A 120.0 . .
N6 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
C6 N4 N5 107.7(4) . .
C7 N5 N4 106.8(4) . .
C7 N6 C6 107.1(4) . .
C7 N6 N3 124.7(3) . .
C6 N6 N3 128.1(3) . .
S1 O1 Cd1 137.98(18) . .
S1 O2 Cd1 137.42(18) . 1_455
S1 O3 Cd1 138.85(16) . 3
O4 S1 O2 111.4(2) . .
O4 S1 O3 110.90(19) . .
O2 S1 O3 109.34(17) . .
O4 S1 O1 109.0(2) . .
O2 S1 O1 108.30(17) . .
O3 S1 O1 107.78(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.292(4) .
Cd1 N2 2.298(4) 2_575
Cd1 O5 2.300(3) .
Cd1 O1 2.328(3) .
Cd1 O2 2.331(3) 1_655
Cd1 O3 2.350(3) 3_545
C1 N1 1.338(6) .
C1 C2 1.349(5) .
C1 H1 0.93(4) .
C2 C3 1.395(7) .
C2 H2 0.9300 .
C3 C4 1.383(6) .
C3 C6 1.470(6) .
C4 C5 1.372(6) .
C4 H4 0.88(5) .
C5 N1 1.345(6) .
C5 H5 0.82(6) .
C6 N4 1.309(7) .
C6 N6 1.353(5) .
C7 N5 1.293(7) .
C7 N6 1.351(5) .
C7 C8 1.465(6) .
C8 C9 1.398(7) .
C8 C12 1.400(6) .
C9 C10 1.375(6) .
C9 H9 0.87(7) .
C10 N2 1.345(5) .
C10 H10 0.9300 .
C11 N2 1.336(6) .
C11 C12 1.368(6) .
C11 H11 0.9300 .
C12 H12 1.09(4) .
N2 Cd1 2.298(4) 2_574
N3 N6 1.387(7) .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
N4 N5 1.403(6) .
O1 S1 1.495(3) .
O2 S1 1.476(3) .
O2 Cd1 2.331(3) 1_455
O3 S1 1.482(3) .
O3 Cd1 2.350(3) 3
O4 S1 1.454(3) .
