#------------------------------------------------------------------------------
#$Date: 2018-08-23 02:23:04 +0300 (Thu, 23 Aug 2018) $
#$Revision: 210073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/85/4338543.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_4338543
loop_
_publ_author_name
'Li, Pei-Xin'
'Hu, Chun-Li'
'Lin, Qi-Pu'
'Zhao, Na'
'Mao, Jiang-Gao'
_publ_section_title
;
 New Types of 3D Organically Templated Zn²⁺/Cd²⁺--Cu⁺
 Mixed Metal Sulfites
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5454
_journal_page_last               5461
_journal_paper_doi               10.1021/ic900487j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C4 H12 Cu N2 Na O12 S4 Zn2'
_chemical_formula_weight         625.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.747(7)
_cell_angle_beta                 92.078(4)
_cell_angle_gamma                113.059(7)
_cell_formula_units_Z            2
_cell_length_a                   7.648(5)
_cell_length_b                   8.518(5)
_cell_length_c                   13.820(7)
_cell_measurement_reflns_used    2145
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4526
_cell_measurement_theta_min      2.8986
_cell_volume                     826.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6441
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    4.748
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8634
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.0800
_exptl_crystal_size_mid          0.0400
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         1.809
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0737P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                2714
_reflns_number_total             3695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900487j_si_002.cif
_cod_data_source_block           Na-Zn-Cu-SO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        826.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338543
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Na1 Na 0.4663(3) 0.4547(3) 0.25571(17) 0.0221(5) Uani 1 1 d .
Zn1 Zn 0.36058(9) 0.08241(9) 0.09248(4) 0.01540(17) Uani 1 1 d .
Zn2 Zn 0.35461(9) 0.05984(8) 0.39584(4) 0.01489(17) Uani 1 1 d .
Cu1 Cu 0.73888(9) -0.01742(9) 0.25018(5) 0.01538(18) Uani 1 1 d .
S1 S 0.68580(18) 0.23219(17) 0.25818(9) 0.0126(3) Uani 1 1 d .
S2 S 0.55319(19) -0.18405(17) 0.11936(9) 0.0143(3) Uani 1 1 d .
S3 S 1.06061(18) 0.06414(18) 0.24386(10) 0.0161(3) Uani 1 1 d .
S4 S 0.61320(18) -0.15958(18) 0.38690(9) 0.0133(3) Uani 1 1 d .
N1 N -0.1623(9) -0.4570(9) 0.5147(5) 0.0432(16) Uani 1 1 d .
H1C H -0.2175 -0.3980 0.5482 0.052 Uiso 1 1 calc R
H1D H -0.2469 -0.5224 0.4681 0.052 Uiso 1 1 calc R
N2 N -0.0477(8) -0.5024(8) -0.1004(4) 0.0342(14) Uani 1 1 d .
H2C H -0.0130 -0.4709 -0.1607 0.041 Uiso 1 1 calc R
H2D H -0.1730 -0.5688 -0.1040 0.041 Uiso 1 1 calc R
C1 C 0.0112(10) -0.3349(9) 0.4693(5) 0.0308(15) Uani 1 1 d .
H1A H -0.0257 -0.2685 0.4231 0.037 Uiso 1 1 calc R
H1B H 0.0969 -0.2567 0.5189 0.037 Uiso 1 1 calc R
C2 C 0.1098(7) -0.4321(7) 0.4189(4) 0.0150(11) Uani 1 1 d .
H2A H 0.0271 -0.5025 0.3658 0.018 Uiso 1 1 calc R
H2B H 0.2240 -0.3521 0.3917 0.018 Uiso 1 1 calc R
C3 C -0.0149(10) -0.3510(9) -0.0392(5) 0.0333(16) Uani 1 1 d .
H3A H -0.0942 -0.2942 -0.0636 0.040 Uiso 1 1 calc R
H3B H 0.1170 -0.2724 -0.0415 0.040 Uiso 1 1 calc R
C4 C -0.0592(11) -0.3962(10) 0.0639(5) 0.0383(18) Uani 1 1 d .
H4A H -0.0251 -0.2925 0.1044 0.046 Uiso 1 1 calc R
H4B H -0.1947 -0.4619 0.0676 0.046 Uiso 1 1 calc R
O1 O 0.8604(6) 0.3941(5) 0.2671(3) 0.0190(9) Uani 1 1 d .
O2 O 0.5736(5) 0.2551(5) 0.1696(3) 0.0184(8) Uani 1 1 d .
O3 O 0.5729(6) 0.2460(5) 0.3442(3) 0.0191(9) Uani 1 1 d .
O4 O 0.6687(6) -0.1706(6) 0.0324(3) 0.0283(10) Uani 1 1 d .
O5 O 0.4563(6) -0.3677(5) 0.1380(3) 0.0274(10) Uani 1 1 d .
O6 O 0.3914(6) -0.1328(5) 0.0846(3) 0.0241(9) Uani 1 1 d .
O7 O 1.1123(6) 0.0408(7) 0.1419(3) 0.0322(11) Uani 1 1 d .
O8 O 1.1716(6) 0.2432(6) 0.2769(4) 0.0441(15) Uani 1 1 d .
O9 O 1.1340(6) -0.0442(6) 0.3049(3) 0.0318(11) Uani 1 1 d .
O10 O 0.4276(5) -0.1375(5) 0.4079(3) 0.0200(9) Uani 1 1 d .
O11 O 0.5572(6) -0.3453(5) 0.3768(3) 0.0242(9) Uani 1 1 d .
O12 O 0.7377(6) -0.0941(6) 0.4791(3) 0.0220(9) 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'
Na Na 0.0362 0.0249 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O11 Na1 O5 95.69(18) 1_565 1_565
O11 Na1 O8 112.2(2) 1_565 1_455
O5 Na1 O8 112.2(2) 1_565 1_455
O11 Na1 O2 141.17(18) 1_565 .
O5 Na1 O2 102.64(18) 1_565 .
O8 Na1 O2 92.17(17) 1_455 .
O11 Na1 O3 95.31(17) 1_565 .
O5 Na1 O3 157.71(19) 1_565 .
O8 Na1 O3 81.17(19) 1_455 .
O2 Na1 O3 57.71(14) . .
O11 Na1 S1 113.10(15) 1_565 .
O5 Na1 S1 127.18(16) 1_565 .
O8 Na1 S1 97.06(16) 1_455 .
O2 Na1 S1 30.78(10) . .
O3 Na1 S1 30.69(9) . .
O11 Na1 Zn1 167.96(15) 1_565 .
O5 Na1 Zn1 95.49(14) 1_565 .
O8 Na1 Zn1 67.31(14) 1_455 .
O2 Na1 Zn1 30.42(9) . .
O3 Na1 Zn1 72.66(11) . .
S1 Na1 Zn1 55.97(5) . .
O6 Zn1 O4 114.37(19) . 2_655
O6 Zn1 O7 108.2(2) . 1_455
O4 Zn1 O7 99.73(19) 2_655 1_455
O6 Zn1 O2 110.49(17) . .
O4 Zn1 O2 109.69(19) 2_655 .
O7 Zn1 O2 114.03(18) 1_455 .
O6 Zn1 Na1 140.77(13) . .
O4 Zn1 Na1 101.98(15) 2_655 .
O7 Zn1 Na1 78.22(15) 1_455 .
O2 Zn1 Na1 39.26(13) . .
O12 Zn2 O9 107.77(19) 2_656 1_455
O12 Zn2 O3 119.67(17) 2_656 .
O9 Zn2 O3 114.91(18) 1_455 .
O12 Zn2 O10 106.14(18) 2_656 .
O9 Zn2 O10 98.98(19) 1_455 .
O3 Zn2 O10 106.98(17) . .
S3 Cu1 S4 114.16(6) . .
S3 Cu1 S1 106.21(6) . .
S4 Cu1 S1 105.80(6) . .
S3 Cu1 S2 116.64(6) . .
S4 Cu1 S2 106.19(6) . .
S1 Cu1 S2 107.14(6) . .
O1 S1 O3 103.8(2) . .
O1 S1 O2 104.0(2) . .
O3 S1 O2 104.7(2) . .
O1 S1 Cu1 115.58(18) . .
O3 S1 Cu1 113.62(17) . .
O2 S1 Cu1 113.92(16) . .
O1 S1 Na1 86.31(18) . .
O3 S1 Na1 58.83(17) . .
O2 S1 Na1 55.12(16) . .
Cu1 S1 Na1 158.05(7) . .
O5 S2 O4 107.5(3) . .
O5 S2 O6 104.0(3) . .
O4 S2 O6 104.7(3) . .
O5 S2 Cu1 114.31(18) . .
O4 S2 Cu1 111.28(19) . .
O6 S2 Cu1 114.23(17) . .
O8 S3 O7 107.8(3) . .
O8 S3 O9 106.6(3) . .
O7 S3 O9 105.6(3) . .
O8 S3 Cu1 113.9(2) . .
O7 S3 Cu1 110.36(17) . .
O9 S3 Cu1 112.20(19) . .
O11 S4 O12 108.2(3) . .
O11 S4 O10 104.5(2) . .
O12 S4 O10 104.8(2) . .
O11 S4 Cu1 113.94(18) . .
O12 S4 Cu1 114.94(19) . .
O10 S4 Cu1 109.56(17) . .
C2 N1 C1 110.4(5) 2_546 .
C3 N2 C4 112.8(5) . 2_545
C2 C1 N1 109.7(5) . .
N1 C2 C1 112.3(5) 2_546 .
N2 C3 C4 111.0(6) . .
N2 C4 C3 110.7(6) 2_545 .
S1 O2 Zn1 129.0(2) . .
S1 O2 Na1 94.10(19) . .
Zn1 O2 Na1 110.32(18) . .
S1 O3 Zn2 126.7(2) . .
S1 O3 Na1 90.49(19) . .
Zn2 O3 Na1 111.24(19) . .
S2 O4 Zn1 128.0(3) . 2_655
S2 O5 Na1 137.2(3) . 1_545
S2 O6 Zn1 132.2(2) . .
S3 O7 Zn1 129.3(3) . 1_655
S3 O8 Na1 138.5(3) . 1_655
S3 O9 Zn2 121.3(3) . 1_655
S4 O10 Zn2 131.6(2) . .
S4 O11 Na1 136.8(3) . 1_545
S4 O12 Zn2 124.5(3) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O11 2.236(5) 1_565
Na1 O5 2.274(5) 1_565
Na1 O8 2.305(5) 1_455
Na1 O2 2.454(5) .
Na1 O3 2.553(5) .
Na1 S1 2.984(3) .
Na1 Zn1 3.636(3) .
Zn1 O6 1.938(4) .
Zn1 O4 1.943(4) 2_655
Zn1 O7 1.944(4) 1_455
Zn1 O2 1.963(4) .
Zn2 O12 1.947(4) 2_656
Zn2 O9 1.955(4) 1_455
Zn2 O3 1.973(4) .
Zn2 O10 1.978(4) .
Cu1 S3 2.286(2) .
Cu1 S4 2.3064(17) .
Cu1 S1 2.3158(19) .
Cu1 S2 2.3191(16) .
S1 O1 1.495(4) .
S1 O3 1.523(4) .
S1 O2 1.531(4) .
S2 O5 1.481(4) .
S2 O4 1.498(4) .
S2 O6 1.531(4) .
S3 O8 1.473(5) .
S3 O7 1.506(4) .
S3 O9 1.515(5) .
S4 O11 1.469(4) .
S4 O12 1.514(4) .
S4 O10 1.539(4) .
N1 C2 1.489(9) 2_546
N1 C1 1.502(9) .
N2 C3 1.451(9) .
N2 C4 1.489(10) 2_545
C1 C2 1.494(9) .
C2 N1 1.489(9) 2_546
C3 C4 1.504(10) .
C4 N2 1.489(10) 2_545
O4 Zn1 1.943(4) 2_655
O5 Na1 2.274(5) 1_545
O7 Zn1 1.944(4) 1_655
O8 Na1 2.305(5) 1_655
O9 Zn2 1.955(4) 1_655
O11 Na1 2.236(5) 1_545
O12 Zn2 1.947(4) 2_656
